Fe4GaTe2掺杂调控磁各向异性与反常霍尔电导率

Fe4GaTe2掺杂调控磁各向异性与反常霍尔电导率并不只看表面做法，关键还要理解相关条件、限制和后续影响。

{"type":"doc","content":[{"type":"heading","attrs":{"id":"d877a962-47f9-45fb-8a19-fa7bda36f987","textAlign":"inherit","indent":0,"level":1,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"Fe4GaTe2掺杂调控磁各向异性与反常霍尔电导率"}]},{"type":"paragraph","attrs":{"id":"85c8f02b-9bed-4dc9-858c-9eee19883506","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"PHYSICAL REVIEW B 2026"}]},{"type":"paragraph","attrs":{"id":"cf33cec3-96af-4af8-bd85-92ea4e1ef97b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"Fe₄GaTe₂掺杂调控磁各向异性与反常霍尔电导率"}]},{"type":"paragraph","attrs":{"id":"8485482e-8c22-41fd-9967-34ad65f53663","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"Doping-Tuned Magnetic Anisotropy and Anomalous Hall Conductivity in the van der Waals Room-Temperature Ferromagnet Fe₄GaTe₂"}]},{"type":"paragraph","attrs":{"id":"3f21c363-aacd-4406-8220-d71158648790","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"导读 导读：通过第一性原理计算系统研究了此前未被探索的vdW铁磁体Fe₄GaTe₂的结构、电子、磁性和拓扑性质。单层至块体Fe₄GaTe₂均展现室温以上铁磁性（T_C≈480 K），面内易轴。磁化转向面外后AHC达427-540 S/cm。电子掺杂（~0.175 e/f.u.）可使单层实现垂直磁各向异性(PMA)并保持高T_C和大AHC。该工作确立了Fe₄GaTe₂作为高温可调谐自旋电子学平台的地位。"}]},{"type":"image","attrs":{"id":"b3cb749d-b1e4-4fb3-b5f2-4821b42a042a","src":"https://developer.qcloudimg.com/http-save/audit-12559234/bc2709db729b631551c41bb780e9f79d.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"497911a8-318e-4b33-893e-57b8cbd1a438","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"一、前言背景"}]},{"type":"paragraph","attrs":{"id":"f28d1646-9345-4635-9eb7-8679793a103c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"Fe₄GaTe₂：室温vdW铁磁体新成员"}]},{"type":"paragraph","attrs":{"id":"0007851b-5f0d-4bca-97c7-7fa1c02562d1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• Fe基vdW铁磁体FenGeTe₂ (n≥3)：n增加 → Fe-Fe交换增强 → T_C升高"}]},{"type":"paragraph","attrs":{"id":"6c9f728f-793f-430e-b8bf-a974bffda1bb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• Fe₃GeTe₂: T_C≈220 K, Fe₄GeTe₂: T_C≈270 K, Fe₅GeTe₂: T_C≈260-310 K"}]},{"type":"paragraph","attrs":{"id":"52068adf-4462-4353-9484-b68b4a76fffb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• Fe₃GaTe₂近期合成：T_C=350-380 K（创纪录本征2D vdW铁磁体），巨大PMA（~4.79×10⁵ J/m³）"}]},{"type":"paragraph","attrs":{"id":"735c10f1-7737-474e-a24f-3c7be338364a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• Fe₄GaTe₂作为Fe₄GeTe₂的姊妹化合物：可能具有更优磁性，但尚未被实验和理论研究"}]},{"type":"paragraph","attrs":{"id":"ae47e539-b99f-48a9-b9c9-20850982ef6e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 本文系统研究：从单层、双层、三层、四层到块体的Fe₄GaTe₂磁、电子和拓扑性质"}]},{"type":"paragraph","attrs":{"id":"23cd729b-eb74-42df-a258-77fe7875b291","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"研究动机与核心问题"}]},{"type":"paragraph","attrs":{"id":"df9d9193-d484-48c0-9990-20587e886453","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 2D磁体低T_C挑战：Cr(Si,Ge)Te₃ (33,61 K), Cr(Br,I)₃ (47,61 K), Cr₂Ge₂Te₆ (65 K)"}]},{"type":"paragraph","attrs":{"id":"542a8607-621e-403a-b2de-a2be07e6d835","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 工业/航天应用需T_C > 400 K → 室温以上铁磁性至关重要"}]},{"type":"paragraph","attrs":{"id":"6ee8dc33-8e8c-41db-b3d1-c6d9b27ba32c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• Fe基vdW磁体：巡游铁磁性 金属性 → 自旋和电荷自由度均可利用"}]},{"type":"paragraph","attrs":{"id":"f18bd2f7-8ea3-4f60-bb9e-ea559c73a812","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• SOC 晶体对称性 → 拓扑非平庸现象：大AHE、平面拓扑霍尔效应、磁斯格明子"}]},{"type":"paragraph","attrs":{"id":"049d886e-fcd5-4151-86c2-44c44a56254b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 掺杂调控：Fe₃GeTe₂通过离子栅极电子掺杂可将T_C从100 K提升至300 K"}]},{"type":"paragraph","attrs":{"id":"54e9bfaa-a8b4-480c-8ab6-7a25566296b8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"二、计算方法"}]},{"type":"paragraph","attrs":{"id":"6c807fe0-2377-4e73-9748-20720aa63f90","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"第一性原理计算设置"}]},{"type":"paragraph","attrs":{"id":"bbe56824-c22f-4e4b-aff1-d2af460374a6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• DFT：VASP，自旋极化LDA泛函（对Fe₃GeTe₂和Fe₃GaTe₂描述可靠）"}]},{"type":"paragraph","attrs":{"id":"dfa16d9b-be20-48bc-a665-6cfe02fee77f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 动能截断400 eV，总能量收敛10⁻⁶ eV，力收敛至0.01 eV/Å"}]},{"type":"paragraph","attrs":{"id":"3c0c592c-8e02-4c53-b695-35626a12ff5a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 块体k点：15×15×2；单层/少层k点：15×15×1"}]},{"type":"paragraph","attrs":{"id":"77d40416-eaf2-4a0d-b61a-b78c5aa00aa3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• DFT DMFT：WIEN2k eDMFT，U=5.5 eV, JH=0.7 eV, CTQMC求解器"}]},{"type":"paragraph","attrs":{"id":"52a52503-24e6-45a4-90c3-3e566f812b28","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 声子谱：有限位移法；Wannier90紧束缚模型；WannierTools计算Berry曲率和AHC"}]},{"type":"paragraph","attrs":{"id":"a4992a92-9965-4943-a54d-5b1c16f17620","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 磁交换参数：TB2J (Green函数法)；T_C：VAMPIRE Monte Carlo模拟"}]},{"type":"paragraph","attrs":{"id":"69a3eb20-0155-4a82-8e28-c939f73cef2f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"关键物理量"}]},{"type":"paragraph","attrs":{"id":"c8901806-df58-4b35-bb04-65e648e4a1e6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 自旋哈密顿：Heisenberg交换 单离子各向异性(SIA) 偶极-偶极 Zeeman项"}]},{"type":"paragraph","attrs":{"id":"d058fd3c-e2d1-41b5-8196-f132ccc215b4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• MAE = EMCA EMSA：磁晶各向异性 形状各向异性 → 正值=面内易轴"}]},{"type":"paragraph","attrs":{"id":"a22214a4-6ae6-4bb3-ab7b-2c9195744a11","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• AHC k空间积分：σ_xy = e²/ħ ∫ d³k/(2π)³ Ω_z(k)"}]},{"type":"paragraph","attrs":{"id":"35fa8c0c-c4d3-412e-87ac-7f59f38c708f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 载流子掺杂：均匀背景电荷方法（改变总价电子数，补偿均匀背景电荷）"}]},{"type":"image","attrs":{"id":"0dfabe62-3b32-4c10-b5ad-9bd92cb3ec7f","src":"https://developer.qcloudimg.com/http-save/audit-12559234/100cdac5228f3acaf54d58eea1940038.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"7fa88efc-db8b-4246-b47f-b117605acfec","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"自旋哈密顿——包含Heisenberg交换、SIA、偶极-偶极和Zeeman项"}]},{"type":"image","attrs":{"id":"f2dfe03d-d947-4f68-b412-67d134d82120","src":"https://developer.qcloudimg.com/http-save/audit-12559234/4a934e7146c9d24a6c30f968690d26e7.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"80713240-0d1c-48bd-a4a4-7140ffafb791","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"磁各向异性能——EMCA EMSA=EMAE，正值对应面内易轴"}]},{"type":"paragraph","attrs":{"id":"2a6fce85-4d93-4470-8635-8d8fe0401a87","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"三、结构与磁性性质"}]},{"type":"image","attrs":{"id":"de94a91b-b168-4314-8400-860fbef1163b","src":"https://developer.qcloudimg.com/http-save/audit-12559234/bb9dd4558321c5f4da42df3a52b53cb5.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"f2513bfe-a888-4792-a957-aee65c128aa6","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图1 | Fe₄GaTe₂结构。(a)块体Fe₄GaTe₂原胞侧视图。(b)第一布里渊区及高对称点。(c)块体声子谱——无虚频。(d)能带结构和原子轨道分辨态密度。"}]},{"type":"paragraph","attrs":{"id":"45ff60f4-2c75-47ef-87aa-1aeddf044137","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"晶体结构与稳定性"}]},{"type":"paragraph","attrs":{"id":"2194fa61-6645-4444-9569-a9b739f6f6c1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 空间群R-3m (No.166)，点群D₃d，生成元S₆镜面反射和垂直镜面M_y"}]},{"type":"paragraph","attrs":{"id":"371bfa9a-a936-4db6-8845-bf6062a4c787","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 晶格常数a=b=3.91 Å, c=27.09 Å，ABC堆叠，层间距~2.97 Å"}]},{"type":"paragraph","attrs":{"id":"f68abeaa-84ac-4039-a3d6-403005fb2946","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 两种不等价Fe位：Fe-I (1.42 μB)和Fe-II (2.14 μB)"}]},{"type":"paragraph","attrs":{"id":"8f43a402-0cdf-4a77-abf8-3d2d023a6525","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 结构单元：Fe-Fe哑铃，交替偏离Ga原子平面，直接与Te原子成键"}]},{"type":"paragraph","attrs":{"id":"ceaa74d8-b6c1-4919-9e60-f0e78f5dab87","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 声子谱无虚频 → 动力学稳定；单层形成能35.29 meV/atom → 可剥离"}]},{"type":"image","attrs":{"id":"44795865-c4dd-4cdd-b4ca-2e84750cbcd3","src":"https://developer.qcloudimg.com/http-save/audit-12559234/f5db091e3966253ff4f7a9be1b651eb6.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"acf2c31a-c1f3-43bf-9ff2-6104b192ce48","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图2 | (a)块体/少层/单层Fe₄GaTe₂的平均Heisenberg交换作用J。(b)磁各向异性能MAE。(c)无外磁场和有饱和面外磁场下的Monte Carlo模拟T_C。"}]},{"type":"paragraph","attrs":{"id":"bc31b613-c69c-4409-b1c7-52d70d4dcfc4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"磁交换作用与居里温度"}]},{"type":"paragraph","attrs":{"id":"9612ed56-2b01-4ec0-a86c-345dbfad3a4d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 主导FM耦合：J₂=20.77 meV, J₃=13.44 meV, J₅=11.04 meV（6 Å内）"}]},{"type":"paragraph","attrs":{"id":"6e4584c3-5686-4af5-856b-1f15928789b3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 层内FM主导（J₁-J₆），层间J_inter=1.47 meV（FM），弱AFM（J₇-J₉）"}]},{"type":"paragraph","attrs":{"id":"9d5d8eb8-dceb-41e4-8cef-ff4b5f35576e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 块体MAE=0.165 meV/Fe（EMCA=0.156, EMSA=0.009）→ 面内易轴"}]},{"type":"paragraph","attrs":{"id":"20b8f314-7d7a-4d57-9d01-d46be4d2c338","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• T_C（Monte Carlo）：块体479 K, 4L 475 K, 3L 466 K, 2L 480 K, ML 432 K"}]},{"type":"paragraph","attrs":{"id":"b497789f-ad12-488c-a946-e88afe9940d7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 全部高于室温 → 满足工业/航天应用要求（>400 K）"}]},{"type":"image","attrs":{"id":"d70eff4c-2ce6-4766-87b8-59db3a7b85bd","src":"https://developer.qcloudimg.com/http-save/audit-12559234/4cd6e995923da37ac2555c55308e02c8.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"eef5db15-14b8-45bd-b95d-b8ac984d8ea0","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"居里温度拟合——临界指数β≈0.35-0.38"}]},{"type":"image","attrs":{"id":"a6d2568a-d4e8-419d-9f84-8991b4a52749","src":"https://developer.qcloudimg.com/http-save/audit-12559234/f6d1f06ad34f4fc1842c38ce402d49f3.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"f449ca9b-fb46-4326-bf71-a1572108d1fa","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"单层形成能——表征从块体剥离至单层的能量代价"}]},{"type":"paragraph","attrs":{"id":"e66347b1-7d0e-47cf-a42c-55527c4233c7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"四、磁取向与AHC的厚度效应"}]},{"type":"image","attrs":{"id":"a49f5f83-1d98-442e-b618-12764734b81c","src":"https://developer.qcloudimg.com/http-save/audit-12559234/afad0ba052336d96de0e49cce58ba2f5.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"da827989-e656-4dfe-a28e-ac65b53a2603","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图3 | 单层Fe₄GaTe₂。(a)无SOC能带——K点附近三个能带交叉DP1/NR/DP2。(b)含SOC能带（M||x和M||z）——SOC打开能隙。(c)M||z时AHC随费米能变化。(d)σ_xy与Berry曲率积分对比。"}]},{"type":"paragraph","attrs":{"id":"970341b0-c256-4d47-8ca5-bfa62370b075","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"AHC的对称性起源"}]},{"type":"paragraph","attrs":{"id":"c7212b44-19a1-4134-b408-4e0c89317298","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• M||x（面内磁化）：垂直镜面M_y保持 → j_y变号而E_x不变 → σ_xy=0"}]},{"type":"paragraph","attrs":{"id":"0fffbec9-6a50-4a13-b5f7-87b70638cece","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• M||z（面外磁化）：M_y破缺，磁空间群R-3m' (块体) / P-3m'1 (单层/少层)"}]},{"type":"paragraph","attrs":{"id":"efce61ca-70b5-4c10-922b-01376d86a02d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 面外磁化后：块体/少层/单层AHC在E_F处为427–540 S/cm"}]},{"type":"paragraph","attrs":{"id":"997e43fe-e44b-42f1-a808-925733a9349a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 与Fe₃GeTe₂ (540 S/cm)、Fe₄GeTe₂ (462 S/cm)、元素Fe (751 S/cm)相当"}]},{"type":"paragraph","attrs":{"id":"efad77a7-8062-4eac-9cf2-b79fc9b96773","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 外磁场~3.4-3.9 Tesla可饱和磁化至面外 → 实验可行"}]},{"type":"paragraph","attrs":{"id":"fc5a8bb4-38e4-4feb-84b8-68b4fbdf7e56","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"单层Fe₄GaTe₂的Berry曲率热点"}]},{"type":"paragraph","attrs":{"id":"442f2d48-411a-47fa-b876-7499f046b6a6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 无SOC：K点三个能带交叉——DP1(~−0.05 eV), NR(~−0.17 eV), DP2(~−0.32 eV)"}]},{"type":"paragraph","attrs":{"id":"f0f30d92-c442-4148-b2e1-c69270aa82c9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• DP1/DP2：D₃点群的E双重态 → 对称性保护Dirac点"}]},{"type":"paragraph","attrs":{"id":"ccf9f682-a366-49cf-bc31-61d36434ff99","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• NR：两个B型能带偶然交叉 → 非对称性强制"}]},{"type":"paragraph","attrs":{"id":"8302630b-f18a-4d10-985a-1a27468e3c73","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• SOC M||z打开能隙：DP1 0.8 meV, NR 9.4 meV, DP2 67.8 meV"}]},{"type":"paragraph","attrs":{"id":"b4f07c11-f75d-426b-97af-01c1be6301e0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• ±K区域Berry曲率几乎完全复现整体σ_xy → AHC由K点SOC能隙主导"}]},{"type":"image","attrs":{"id":"f10e7f9e-3c1c-43f6-ac8c-36f7c43315f6","src":"https://developer.qcloudimg.com/http-save/audit-12559234/c3ad619abe619a34f225e5e7511edd0a.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"0a5fe5ba-d29f-4c06-85dc-040d33dded50","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"反常霍尔电导率——Berry曲率在BZ内的积分"}]},{"type":"paragraph","attrs":{"id":"d8f128a0-cc32-485c-b630-4759cb1fbd9a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"五、掺杂对MAE、T_C和AHC的调控"}]},{"type":"image","attrs":{"id":"4047453f-d7ed-45fb-95e5-3a0d076a4e24","src":"https://developer.qcloudimg.com/http-save/audit-12559234/990f80f744c996b003dce8dd37835fdc.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"0365bc31-498b-41b5-b38e-4f9057431185","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图4 | (a)单层Fe₄GaTe₂掺杂依赖MAE。(b)电子掺杂下T_C。(c)电子掺杂下AHC。MAE在~0.175 e/f.u.反转符号——实现PMA。"}]},{"type":"paragraph","attrs":{"id":"5168031f-69b3-4959-b0d9-84ba123e2921","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"电子掺杂诱导PMA"}]},{"type":"paragraph","attrs":{"id":"cf0b4e42-dab8-4264-aa25-83c042bc3500","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 单层Fe₄GaTe₂：MAE在~0.175 e/f.u.反转符号 → 实现垂直磁各向异性(PMA)"}]},{"type":"paragraph","attrs":{"id":"3b8dc7f9-040c-4072-a959-bc858382087f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 块体Fe₄GaTe₂：MAE在~0.20 e/f.u.反转"}]},{"type":"paragraph","attrs":{"id":"92e779a2-079c-4bdb-ad79-5d65d3b0dfb5","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 2L-4L：MAE随电子掺杂减小但保持正值 → 保持面内各向异性"}]},{"type":"paragraph","attrs":{"id":"497f1352-8bdd-4bb5-914d-f089416c7a83","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• MSA对掺杂不敏感 → MAE变化源自SOC驱动的MCA"}]},{"type":"paragraph","attrs":{"id":"c7b1b53e-9809-4408-8403-fb270b7fa625","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• Te-p轨道杂化：p_y-p_z（正贡献）减弱，p_x-p_y（负贡献）增强 → 驱动MAE反转"}]},{"type":"paragraph","attrs":{"id":"96310ed3-c2a3-41e2-9984-a98c3b7715cd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"掺杂下T_C和AHC的鲁棒性"}]},{"type":"paragraph","attrs":{"id":"5220e722-4d5d-47b2-a2df-782ce08abca1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• T_C：电子掺杂下仅微弱非单调变化，保持室温以上 → DOS在E_F附近变化微弱"}]},{"type":"paragraph","attrs":{"id":"79d7d5ee-7876-4a6d-a193-a504e57bf0e4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 主导FM耦合J₂/J₃/J₅仅减弱~1-2 meV，AFM项微弱增强 → 部分补偿"}]},{"type":"paragraph","attrs":{"id":"0ac6ea6e-ea84-4da2-bcda-3407252d02ab","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• 与Fe₃GeTe₂形成对比：Fe₃GeTe₂掺杂导致DOS剧烈增强→T_C急剧变化"}]},{"type":"paragraph","attrs":{"id":"ca6008f6-3fa7-4a6b-b85f-102963563877","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• AHC：从无掺杂~497 S/cm单调增至0.25 e/f.u.的~574 S/cm"}]},{"type":"paragraph","attrs":{"id":"59414612-8f2a-4a85-be84-f4d6a60c86cd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• SOC能隙DP1/NR/DP2在掺杂下保持完好 → Berry曲率热点稳定"}]},{"type":"paragraph","attrs":{"id":"ca354bc0-c177-4ee2-93de-9bd4d43b2b6f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• DFT DMFT验证：0.20 e/f.u.掺杂下能带结构基本不变"}]},{"type":"paragraph","attrs":{"id":"590a04e8-732b-4783-85f0-00524d64f67a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"DFT Tips"}]},{"type":"paragraph","attrs":{"id":"a4a5bf8b-38ca-43db-9a22-60c7c3952b53","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 1】LDA vs GGA：Fe基磁体为什么选LDA？"}]},{"type":"paragraph","attrs":{"id":"5b6b4523-49e1-4f1d-80ad-e207dd0e943b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"本文用LDA而非PBE，因为对Fe₃GeTe₂和Fe₃GaTe₂，LDA给出的晶格常数和磁矩更接近实验。"}]},{"type":"paragraph","attrs":{"id":"80bc4475-68ac-45ec-93c0-a4f7cdea0c87","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"但LDA可能高估结合能、低估键长。建议：对比LDA和PBE vdW的结构参数，"}]},{"type":"paragraph","attrs":{"id":"a513894a-9c6e-4ec4-9361-8a6711aa789c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"若差异>1%，需用实验晶格常数基准测试。对于Fe基巡游磁体，LDA通常更可靠。"}]},{"type":"paragraph","attrs":{"id":"aeb73c58-5e1b-49ba-af3a-8c5d4af5e29b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 2】DFT DMFT：什么时候需要？"}]},{"type":"paragraph","attrs":{"id":"b908a39c-4780-44d8-b737-e47da528503e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"本文用WIEN2k DMFT（U=5.5 eV, JH=0.7 eV）验证掺杂对能带的影响。"}]},{"type":"paragraph","attrs":{"id":"a051c608-f6e2-4afd-b29a-25217c45cbc8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"DMFT能捕捉动态关联效应（如Hubbard带的卫星峰），但计算成本极高。"}]},{"type":"paragraph","attrs":{"id":"e57d6253-e0c3-4c29-8876-b1675a5f0cb7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"建议：先用DFT U做基准，若DOS/磁矩与实验差异大，再升级到DMFT。"}]},{"type":"paragraph","attrs":{"id":"38869574-4d8b-4f3c-a7c4-c2ff3d6d84f6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 3】TB2J提取交换参数：J的正负号检查"}]},{"type":"paragraph","attrs":{"id":"e781dc3a-639e-4b37-9fa5-f15885889e18","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"TB2J输出的J_ij中，正值为FM耦合，负值为AFM耦合。常见错误："}]},{"type":"paragraph","attrs":{"id":"a36dd062-1bbc-45f7-9bb9-2221bf705f0d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"① 未检查超胞的磁基态与目标态一致 → J_ij符号可能反转；"}]},{"type":"paragraph","attrs":{"id":"98ba94f6-60c6-4663-9783-4b3a7ec1be2b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 只取了前几个近邻J → 忽略了长程RKKY-like振荡（对金属体系重要）。"}]},{"type":"paragraph","attrs":{"id":"122515f3-59f6-4eb2-bce5-2546cace1db4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"建议：提取至少到10-15 Å的J_ij，并对比DFT总能差验证。"}]},{"type":"paragraph","attrs":{"id":"53aeb852-05e5-408d-b1bd-9324452c6de3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 4】Monte Carlo模拟T_C：VAMPIRE参数设置"}]},{"type":"paragraph","attrs":{"id":"01bd7cb9-478b-471a-ae1e-1b31e6f1dbe3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"VAMPIRE做MC模拟时需要注意：① 超胞大小至少30×30×1（2D）→ 有限尺寸效应；"}]},{"type":"paragraph","attrs":{"id":"f70e8733-6a4c-40c1-b629-93bb3ddea22f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 平衡步数至少10⁴，测量步数至少10⁵；③ 交换参数截止距离需包含所有>0.1 meV的J；"}]},{"type":"paragraph","attrs":{"id":"30b0c6c2-ffe6-4a7c-b3ff-426b208a4df5","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"④ 初始温度应远高于T_C（如800 K），降温步长<5 K。"}]},{"type":"paragraph","attrs":{"id":"7b430b4e-fabb-4356-a518-7affa1d86213","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 5】MAE计算：力收敛影响巨大"}]},{"type":"paragraph","attrs":{"id":"77bab0b5-a258-4a6f-b9db-b0612fbad2f7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"MAE量级为μeV/原子，对结构弛豫质量极其敏感。如果力收敛只到0.01 eV/Å，"}]},{"type":"paragraph","attrs":{"id":"9d18722f-6049-46d8-bec3-def15c7f02d0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"MAE误差可能达10-50%。建议：MAE计算前将EDIFFG降至−0.001 eV/Å，"}]},{"type":"paragraph","attrs":{"id":"0542ea18-7215-4d38-a593-eb90ef00b951","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"且SOC计算用PREC=Accurate和ADDGRID=.TRUE.。"}]},{"type":"paragraph","attrs":{"id":"951c838e-6fb7-4158-9d18-f16f4df1e426","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 6】AHC计算：Berry曲率的k点收敛"}]},{"type":"paragraph","attrs":{"id":"5bfe1d82-0b44-4253-baba-62946526ea9c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"AHC = e²/ħ ∫ Ω_z(k) d³k。如果AHC不收敛：① 增大k点至300×300×40以上；"}]},{"type":"paragraph","attrs":{"id":"d3c8745b-d615-4227-b840-b6e6c7256f1e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 检查Wannier插值质量——能带和DOS应与DFT一致；"}]},{"type":"paragraph","attrs":{"id":"26709125-d053-4a72-a4f9-ac700a9049d6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"③ 确认使用了自适应细化（adaptive smearing）或Wannier插值。"}]},{"type":"paragraph","attrs":{"id":"a6917d2f-1dcd-443b-b4a2-b81407d2152f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"本文AHC 427-540 S/cm与Fe₃GeTe₂相当，验证了方法的可靠性。"}]},{"type":"paragraph","attrs":{"id":"65f9a9f2-9a35-4e3e-8bf8-7713bc852004","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 7】均匀背景电荷掺杂：NELECT陷阱"}]},{"type":"paragraph","attrs":{"id":"ca9e6d95-f04c-43fd-8f14-fa8d9d7ff170","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"本文用均匀背景电荷方法（NELECT标签）模拟电子掺杂。常见错误："}]},{"type":"paragraph","attrs":{"id":"1a967813-f6e6-4f17-9362-53e9b0ce0609","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"① 忘记了掺杂后总电子数必须是整数 → VASP会自动调整费米能级；"}]},{"type":"paragraph","attrs":{"id":"578639f2-97d2-4345-9ab4-0207deea2f11","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 均匀背景电荷不模拟真实化学掺杂的局域效应 → 对MAE的预测可能偏定性。"}]},{"type":"paragraph","attrs":{"id":"190bb973-d8c3-40a9-b2ac-e29fe874f7d1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"建议：若条件允许，用显式原子替换（如Te→I）验证化学掺杂趋势。"}]},{"type":"paragraph","attrs":{"id":"9c43d991-0bc2-41ee-8bc0-370286f57a10","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 8】Wannier插值验证：能带对比是必须的"}]},{"type":"paragraph","attrs":{"id":"9e63db07-837f-4e26-9937-51792de9490b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"Wannier90拟合后，必须对比VASP/QE能带与Wannier插值能带。"}]},{"type":"paragraph","attrs":{"id":"c4fa1214-7d75-4268-9498-a0c33318ae36","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"若偏差>10 meV或SOC能隙不匹配：① 增加投影轨道（如Fe-d Te-p）；"}]},{"type":"paragraph","attrs":{"id":"223b1ba7-bc24-4291-92e6-2dfa632f9668","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 调整disentanglement窗口；③ 增加k点密度。本文SI中做了此验证（图S2），值得学习。"}]},{"type":"paragraph","attrs":{"id":"de30eb9d-8259-4564-ae7c-82164de72e7a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 9】声子谱：有限位移法的超胞选择"}]},{"type":"paragraph","attrs":{"id":"fd5e5dab-f03f-4335-877f-a994a97931b9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"本文用有限位移法计算声子谱。对于含Fe-Fe哑铃的结构，位移幅度需足够小（0.01-0.02 Å），"}]},{"type":"paragraph","attrs":{"id":"cc655ada-a910-4789-aa77-568266910b19","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"否则可能激发非简谐效应。另外，对于金属体系，声子计算需用密集k点以准确描述费米面。"}]},{"type":"paragraph","attrs":{"id":"fcdb0f01-fcd4-48d3-9e44-04061aa23d85","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"建议：超胞至少3×3×1（2D），k点至少4×4×1。"}]},{"type":"paragraph","attrs":{"id":"7c615e4f-f188-4e0c-a86c-63d5ebb3ddc6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【Tip 10】SOC矩阵元分析：轨道分辨MAE"}]},{"type":"paragraph","attrs":{"id":"e721f11c-8d3a-4d73-ab45-edde6d0f2c6c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"本文通过分析SOC矩阵元⟨d_xy|L_z|d_x²−y²⟩等揭示了Te-p轨道对MAE反转的贡献。"}]},{"type":"paragraph","attrs":{"id":"085cc42a-f91f-4247-b80f-81d0211a1048","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"这是理解MAE微观起源的高级分析。可以用VASP的LORBIT=11 LSORBIT输出，"}]},{"type":"paragraph","attrs":{"id":"8452a67c-d50f-447b-839e-ffcbe505be2b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"结合自写脚本做轨道分辨的MCA分解。这一分析对设计高PMA材料至关重要。"},{"type":"text","text":"Fe₄GaTe₂LDA结构优化声子/弹性FM基态TB2J J_ijMC: T_CMAEDirac点分析SOC M||zWannier90Berry曲率AHC 427-540电子掺杂MAE→PMATe-p轨道分析高T_C 大AHC 可调PMA室温以上可编程自旋电子学VASP (LDA) · TB2J · VAMPIRE · Wannier90 · WannierTools · DFT DMFTHeisenberg交换 · MC T_C · MAE · AHC · Dirac点 · 电子掺杂Fe₄GaTe₂ Magnetic-Topological-Doping Research | Phys. Rev. B 113, 064435 (2026)"}]},{"type":"paragraph","attrs":{"id":"f8809091-d938-459a-9a9a-06cc3b06adf3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"知识扩展"}]},{"type":"paragraph","attrs":{"id":"fc14ca18-a162-45eb-9aab-e9dea61db5c7","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【知识扩展①】DFT DMFT：从静态到动态关联"}]},{"type":"paragraph","attrs":{"id":"e8058446-9936-4cff-a4eb-0966f662165b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【理论解释】DFT U用静态Hubbard U修正d/f电子的在位Coulomb排斥，但无法描述动力学关联效应"}]},{"type":"paragraph","attrs":{"id":"9cff5c50-9b68-4f47-a811-31fe1c39e546","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"（如准粒子寿命、Hubbard卫星峰、Kondo共振）。DMFT将晶格映射为Anderson杂质模型，"}]},{"type":"paragraph","attrs":{"id":"2b7b1ea1-5307-439a-a64e-a7940622e3eb","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"自洽求解杂质Green函数→包含频率依赖的自能Σ(ω)。"}]},{"type":"paragraph","attrs":{"id":"0a459a68-a8f5-4346-b011-05b706453eb6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【方法比较】DFT U：计算成本低，适合定性趋势；DMFT：成本高（CTQMC求解器），适合定量光谱。"}]},{"type":"paragraph","attrs":{"id":"f10a905a-955f-4ea5-a5f3-ada1104f3f54","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"DFT DMFT对Fe₄GaTe₂显示Dirac点稳定→验证了LDA SOC对拓扑性质的定性正确性。"}]},{"type":"paragraph","attrs":{"id":"5518eda6-9a05-4dcb-a2f8-08e5e4d1c70f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【经典参考】Kotliar et al., RMP 2006 (DMFT综述)；Haule et al., PRB 2010 (DFT DMFT)；"}]},{"type":"paragraph","attrs":{"id":"ee79af86-3780-4375-935c-6cc27f243379","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"WIEN2k DMFT文档 (Haule group)。"}]},{"type":"paragraph","attrs":{"id":"4c0f0a76-d02b-4e7e-aff2-607e0e3ee40d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【迁移能力】DMFT适用于所有强关联电子体系：过渡金属氧化物、重费米子、f电子体系、高温超导。"}]},{"type":"paragraph","attrs":{"id":"b66fe7a3-fee8-4453-a5b8-1eb1d7267b5e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【知识扩展②】反常霍尔效应(AHE)的Berry曲率理论"}]},{"type":"paragraph","attrs":{"id":"697e96ba-d129-4f98-807c-f4391664ccb1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【理论解释】AHE的现袋里论分为内禀机制（Berry曲率）和外禀机制（skew散射/side-jump）。"}]},{"type":"paragraph","attrs":{"id":"e545f03f-74db-4db9-b686-32db3eacd720","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"内禀AHE = e²/ħ ∫_BZ Ω_z(k) f(k) d³k，只依赖于能带拓扑，与弛豫时间无关。"}]},{"type":"paragraph","attrs":{"id":"52c5653f-c353-49e6-b3df-fc74addadf03","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"外禀AHE依赖杂质散射，在清洁极限下可忽略。"}]},{"type":"paragraph","attrs":{"id":"a1ff5727-fc62-45fb-abb2-2347c8524b04","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【方法比较】内禀AHE（DFT Wannier）：无需拟合参数，直接从Berry曲率积分得到；"}]},{"type":"paragraph","attrs":{"id":"4d9eb607-382c-46d5-ba5b-bc64c3f272ef","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"外禀AHE：需Boltzmann输运方程 杂质散射模型。本文450-540 S/cm与Fe₃GeTe₂实验一致→内禀主导。"}]},{"type":"paragraph","attrs":{"id":"925b2e2f-459a-4102-ad5b-2137aa909e29","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【经典参考】Nagaosa et al., RMP 2010 (AHE综述)；Yao et al., PRL 2004 (第一性原理AHE)；"}]},{"type":"paragraph","attrs":{"id":"c875f953-5e02-4142-9eaa-130fd158adb0","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"Wang et al., PRB 2006 (Wannier AHE方法)。"}]},{"type":"paragraph","attrs":{"id":"9b4da6f0-90a9-478e-80e0-dda6aeec2f24","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【迁移能力】AHE计算适用于任何磁性金属/半金属，尤其是SOC强、Berry曲率大的体系。"}]},{"type":"paragraph","attrs":{"id":"fcc2bfb8-d8ad-460e-b92c-216de931543b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"科研经验"}]},{"type":"paragraph","attrs":{"id":"4731270f-af09-4fce-a68d-ef4849c32857","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【科研经验①】LDA/GGA选择导致磁矩和T_C差异巨大？"}]},{"type":"paragraph","attrs":{"id":"6a05dc8c-c234-4a10-a8f3-a81acfd524b1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【问题】用PBE算出的Fe磁矩比LDA大，但T_C反而更低——为什么？"}]},{"type":"paragraph","attrs":{"id":"af9ae46c-b5ce-4507-9cd0-9f0832c101e1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【原因】① LDA低估键长→增强Fe-Fe轨道重叠→增强交换耦合J→提高T_C；"}]},{"type":"paragraph","attrs":{"id":"1ac35400-0c87-4913-8744-8fa407009068","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② PBE高估键长→Fe-Fe轨道重叠减弱→J减小→T_C降低；"}]},{"type":"paragraph","attrs":{"id":"dc8dee6b-a2e4-4845-ac34-9b49c1425ab9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"③ 但LDA可能高估结合能，对vdW层间作用描述差。"}]},{"type":"paragraph","attrs":{"id":"10b30395-baf2-4d7c-a06d-7dffa0692c6b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【解决方案】① 以实验晶格常数为基准测试：若LDA更接近实验，优先用LDA；"}]},{"type":"paragraph","attrs":{"id":"b2e13111-ab32-4fe6-94f6-f80a352eb5a9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 若实验数据缺乏，对比LDA、PBE、PBE D3三种方案，报告T_C的不确定性范围；"}]},{"type":"paragraph","attrs":{"id":"0d5984bd-e7ce-4e1a-b57c-bd072915e5e2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"③ 对Fe基巡游磁体，LDA通常给出更合理的磁矩和T_C。"}]},{"type":"paragraph","attrs":{"id":"ec2b6736-81dc-4c3b-8df2-ad8c6351d172","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【建议】不要盲目用一种泛函，对于Fe基体系，LDA是经过大量验证的基线选择。"}]},{"type":"paragraph","attrs":{"id":"0265ec66-7d0d-44cf-b61a-b8efcc88db19","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【科研经验②】AHC计算中Berry曲率热点被漏掉？"}]},{"type":"paragraph","attrs":{"id":"b6b911dc-450b-475e-9646-1f558a069900","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【问题】计算出的AHC远小于预期，或AHC(E_F)接近零但与实验不符。"}]},{"type":"paragraph","attrs":{"id":"a629db98-aa91-4bee-a2f0-f9e25fce0a47","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【原因】① Fermi能级附近的SOC能隙（如Dirac点）未被正确打开——Wannier拟合丢失了SOC效应；"}]},{"type":"paragraph","attrs":{"id":"4caea0bf-02a8-4124-a07e-6197cc359bae","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② k点密度不足，Berry曲率热点（窄能隙区域）被平均化；"}]},{"type":"paragraph","attrs":{"id":"386815ca-8ad9-4c67-9648-5c749c094280","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"③ 对称性分析错误——M||x（面内磁化）时My镜面保持，AHC必须为零，M||z后才有非零AHC。"}]},{"type":"paragraph","attrs":{"id":"97231d93-5293-49aa-85a6-ed093888aa73","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【解决方案】① 检查M||z下SOC能带，确认Dirac点的SOC能隙；"}]},{"type":"paragraph","attrs":{"id":"49fe9c88-3350-44e9-adb5-bc5d77b7f501","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"② 在Dirac点附近局部加密Wannier插值网格；"}]},{"type":"paragraph","attrs":{"id":"12a746b8-0eb9-434e-bc90-eb72a5501eed","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"③ 用WannierTools的berry_task可视化k空间Berry曲率分布，确认热点位置。"}]},{"type":"paragraph","attrs":{"id":"9a6a39d1-bfb2-4b30-83a5-e9167ab55537","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【建议】AHC对磁化方向和对称性极其敏感，计算前务必确定磁空间群和对称性约束。"}]},{"type":"paragraph","attrs":{"id":"0fcb3732-3aa1-4844-be6e-17a32df44758","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"如果是我，我还会继续算"}]},{"type":"paragraph","attrs":{"id":"54ff0500-df3c-45b6-b5c1-463edc9700c9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【进一步计算①】磁斯格明子搜索与DMI计算"}]},{"type":"paragraph","attrs":{"id":"5cc0b266-7dad-4b4d-89bc-eaacab517496","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【为什么值得算】Fe₃GeTe₂和Fe₃GaTe₂中已观测到室温磁斯格明子，Fe₄GaTe₂具有类似潜力。"}]},{"type":"paragraph","attrs":{"id":"0bcca898-291e-4003-a65f-ae91ee8f1e3a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【能回答的问题】Fe₄GaTe₂是否支持磁斯格明子？Dzyaloshinskii-Moriya相互作用的强度？"}]},{"type":"paragraph","attrs":{"id":"d504ffa4-9eba-4fa7-b280-180f116f923b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【适合体系】具有强SOC 破缺反演对称性的磁性金属。"}]},{"type":"paragraph","attrs":{"id":"45f7a641-c1e5-40e2-ad1a-8b956b314230","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"1c7187f4-c0e1-4f64-b4ae-ae182022afe8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【进一步计算②】自旋波色散 磁振子谱"}]},{"type":"paragraph","attrs":{"id":"93b46982-694c-4e62-b39d-a214584f1f85","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【为什么值得算】T_C由磁振子激发决定，自旋波色散可揭示磁各向异性和交换耦合的各向异性。"}]},{"type":"paragraph","attrs":{"id":"945e1de2-9f24-462c-8b38-3815835c3487","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【能回答的问题】Fe₄GaTe₂的自旋波能隙？磁振子带宽？自旋波刚度？"}]},{"type":"paragraph","attrs":{"id":"d182b12e-6ef6-4dd3-9c78-2f51864c7a83","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【适合体系】所有磁性有序体系，尤其是具有强单离子各向异性的材料。"}]},{"type":"paragraph","attrs":{"id":"fb97528a-e0ba-4be6-aedd-32e18852a43b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"30ab349c-63da-4477-8d34-860ada3f2006","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【进一步计算③】输运：自旋霍尔效应 反常能斯特效应"}]},{"type":"paragraph","attrs":{"id":"b0660b54-73e3-4589-a235-6cee0e86328d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【为什么值得算】AHE只是拓扑输运的一个方面，自旋霍尔和反常能斯特效应对应用同样重要。"}]},{"type":"paragraph","attrs":{"id":"f5140a53-9ca6-4399-b0ea-dba05fdcecf2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【能回答的问题】Fe₄GaTe₂的自旋霍尔角？反常能斯特系数？热电转换效率？"}]},{"type":"paragraph","attrs":{"id":"de353728-ebed-44c8-8f41-bee6c4b4724d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【适合体系】磁性金属/半金属，尤其是SOC强的体系。"}]},{"type":"paragraph","attrs":{"id":"300895cf-89a0-4577-8b7a-ca4c18272ccd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"8f9a4b6e-df00-4d81-9c58-90fab5590a63","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【进一步计算④】磁光Kerr效应 (MOKE)"}]},{"type":"paragraph","attrs":{"id":"2f1128f2-3049-49f4-a5c3-703df2070b14","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【为什么值得算】MOKE是实验探测磁各向异性和AHE的标准手段，计算结果可直接与实验对比。"}]},{"type":"paragraph","attrs":{"id":"575eac1f-6e26-479c-aa9e-ed534d6df645","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【能回答的问题】Fe₄GaTe₂的Kerr旋转角？MOKE谱的频率依赖？不同磁化方向的Kerr信号差异？"}]},{"type":"paragraph","attrs":{"id":"dc756b89-699a-42d7-8f5c-2d800a61d158","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【适合体系】磁性金属，尤其是具有大AHE的材料。"}]},{"type":"paragraph","attrs":{"id":"6e679a0b-fd2a-4d34-89d0-14ad3e4a2a6a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"5cf623c8-f21c-45f2-ae57-5cd42b47d905","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【进一步计算⑤】异质结：Fe₄GaTe₂/拓扑绝缘体界面"}]},{"type":"paragraph","attrs":{"id":"73a2ef1c-5eb0-4317-b58b-241570edb85e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【为什么值得算】Fe₄GaTe₂的高T_C和强SOC使其成为拓扑异质结的理想磁性层。"}]},{"type":"paragraph","attrs":{"id":"a379f8f6-9480-4226-aea1-2bdf308ba004","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【能回答的问题】Fe₄GaTe₂/Bi₂Te₃界面是否产生QAHE？界面磁近邻效应？"}]},{"type":"paragraph","attrs":{"id":"0f29cef5-4b44-454d-933d-d8e1a6cd62c6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【适合体系】磁性/拓扑绝缘体异质结。"}]},{"type":"paragraph","attrs":{"id":"3de8601b-b1a4-4ab4-9cdc-3457014287d1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【输入】构建异质结 → 界面Relax → SOC能带 → Wannier90 → 拓扑分析。"}]},{"type":"paragraph","attrs":{"id":"59302028-2195-477f-9137-66232e607087","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"575acde3-91ce-42f7-84be-943a2255bafd","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【进一步计算⑥】磁致伸缩与应力调控"}]},{"type":"paragraph","attrs":{"id":"0f1a69ae-c2ee-40c3-b35c-1fff097bcafc","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【为什么值得算】本文展示了电子掺杂对MAE的调控，应力是另一种调控手段。"}]},{"type":"paragraph","attrs":{"id":"117f157e-af78-4e0a-82e7-528911a0d958","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【能回答的问题】双轴/单轴应力能否反转MAE？应力对T_C和AHC的影响？"}]},{"type":"paragraph","attrs":{"id":"e292e53e-c0de-4740-876a-44fbd7f92a47","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【适合体系】层状磁性材料，尤其是vdW体系。"}]},{"type":"paragraph","attrs":{"id":"c16ece4d-62ee-441f-b756-b8242edd39f8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"【输入】应力下DFT Relax → TB2J → MC → Wannier AHC。"}]},{"type":"paragraph","attrs":{"id":"781d789e-ff93-418e-a18a-91dbb18164e9","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"298b3bcf-9041-49bf-82e1-55cbb681ef88","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"六、总结"}]},{"type":"paragraph","attrs":{"id":"bf225cb1-d45f-4df6-b33d-cf7b97cb67fa","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"核心发现"}]},{"type":"paragraph","attrs":{"id":"97678b97-2674-4d0b-ae43-25321d868968","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"(1) Fe₄GaTe₂是动力学稳定的vdW铁磁体，面内易轴，T_C≈480 K（室温以上）"}]},{"type":"paragraph","attrs":{"id":"3dc1a006-6954-4833-916f-89873c11cb6f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"(2) 单层到块体全部T_C > 400 K——满足工业/航天应用要求"}]},{"type":"paragraph","attrs":{"id":"a223da05-9177-42e6-81d1-138f2e6c7092","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"(3) 磁化转向面外后AHC达427-540 S/cm——与Fe₃GeTe₂和元素Fe相当"}]},{"type":"paragraph","attrs":{"id":"956e5669-f3df-4b45-b6ce-2af31e8448fc","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"(4) My镜面对称破缺是AHC的对称性起源"}]},{"type":"paragraph","attrs":{"id":"63c8a578-79fc-4bc2-9305-a05efa101f4b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"(5) 单层Fe₄GaTe₂在~0.175 e/f.u.电子掺杂下实现PMA，源于Te-p轨道杂化调控"}]},{"type":"paragraph","attrs":{"id":"7aa87dab-e116-4ee1-9af4-10cb591fc6ad","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"(6) 掺杂下T_C保持室温以上，AHC增至~574 S/cm——电控高温柔性自旋电子学"}]},{"type":"paragraph","attrs":{"id":"8034ed20-6796-485c-b01d-19d6f204e97f","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"参考文献"}]},{"type":"paragraph","attrs":{"id":"22e7eb55-0177-4d24-8c46-0703d29b8b31","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"[1] Li J-W, Huang X-F, Hou Y. Phys. Rev. B 113, 064435 (2026) — 本工作"}]},{"type":"paragraph","attrs":{"id":"cefb4dd7-ae08-4c34-af5f-335abdc3101c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"[2] Zhang G, et al. Nat. Commun. 13, 5067 (2022) — Fe₃GaTe₂合成"}]},{"type":"paragraph","attrs":{"id":"8feca1e3-f763-46cc-bf37-c496d9a0dd7b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"[3] Kim K, et al. Nat. Mater. 17, 794 (2018) — Fe₃GeTe₂大AHE"}]},{"type":"paragraph","attrs":{"id":"864867d8-f597-4acd-9058-9539ca8cc3a1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"[4] Deng Y, et al. Nature 563, 94 (2018) — 栅极调控Fe₃GeTe₂ T_C"}]},{"type":"paragraph","attrs":{"id":"06eef009-62ee-48de-96ec-e851f3c90c1a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"[5] Seo J, et al. Sci. Adv. 6, eaay8912 (2020) — Fe₄GeTe₂近室温铁磁性"}]},{"type":"paragraph","attrs":{"id":"8a20f14b-559f-43c6-a6db-ab98148d302b","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"七、支撑信息"}]},{"type":"paragraph","attrs":{"id":"de5c9597-4348-4d06-8848-1b06689de453","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"SI概览：22张补充图全面展示Fe₄GaTe₂的电子与磁性"}]},{"type":"paragraph","attrs":{"id":"ef6e8486-2f7a-4192-80e3-db08dea6fd05","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• S1-S2：原胞结构与Wannier插值验证"}]},{"type":"paragraph","attrs":{"id":"904b88d5-1b88-425e-b136-ebf48a9d5960","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• S3-S4：Heisenberg交换路径与距离依赖"}]},{"type":"paragraph","attrs":{"id":"91082f3a-a8f2-4b4b-9665-cf5b4b740ab1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• S5-S6：MCA/MSA分解与Monte Carlo模拟T_C"}]},{"type":"paragraph","attrs":{"id":"f5463228-659a-4347-b15f-5bd0e438f112","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• S7-S9：轨道分辨态密度、磁化翻转、磁空间群"}]},{"type":"paragraph","attrs":{"id":"97e89496-0b67-4bb8-86c8-0a48efe1d226","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• S10-S15：节线态、Berry曲率分布、Dirac点三维视图、DFT DMFT验证"}]},{"type":"paragraph","attrs":{"id":"9ff3a948-a76c-4386-8579-5cbdc8b4f98d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"• S16-S22：掺杂依赖MAE、轨道投影能带、MCA矩阵元、交换参数、DOS、声子谱"}]},{"type":"image","attrs":{"id":"7fb3f876-206a-420c-949c-3e2cbecc0417","src":"https://developer.qcloudimg.com/http-save/audit-12559234/d93b624fc3e2bc5067e6713915356304.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"791bcc27-be87-4087-b1e3-2d1b8a6af913","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S1 | 块体Fe₄GaTe₂原胞晶体结构和第一布里渊区。"}]},{"type":"image","attrs":{"id":"01c34b4f-918b-439b-903f-9cbb14143877","src":"https://developer.qcloudimg.com/http-save/audit-12559234/a9edf4a06c3cd6fa52486143dcb56dd9.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"0e335da0-469a-4a21-87ed-8de077e868d3","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S2 | VASP与Wannier90能带对比——验证紧束缚模型可靠性。"}]},{"type":"image","attrs":{"id":"2019bebe-53c5-487e-8ceb-cd96beaed901","src":"https://developer.qcloudimg.com/http-save/audit-12559234/a8562f41cac9ba2582dff673a24af23d.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"428b9cef-eb02-4676-bb85-fdd4d5560f3c","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S3 | Heisenberg交换作用J随原子间距变化（至20 Å）——6 Å后迅速衰减。"}]},{"type":"image","attrs":{"id":"ea9c19d7-1c4a-4216-8990-acb0a74db33b","src":"https://developer.qcloudimg.com/http-save/audit-12559234/914e3dbb04a1c0e0c445406e062f7c80.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"65af77bb-88b3-4e5c-8014-1c88fb344be3","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S4 | 层内交换路径J₁-J₉和层间J_inter的示意图。"}]},{"type":"image","attrs":{"id":"a7a83f73-2bef-4714-a25e-1d03e4d38f9d","src":"https://developer.qcloudimg.com/http-save/audit-12559234/7a628b708b07aaf4d14b1ed7b3c2fc59.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"dd309b38-aed2-460b-90b7-3f155cc31174","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S5 | 磁晶各向异性(MCA)和磁形状各向异性(MSA)的厚度依赖。"}]},{"type":"image","attrs":{"id":"93299724-bb5b-4fc2-8dff-a11fbe84d52d","src":"https://developer.qcloudimg.com/http-save/audit-12559234/36b48045b08cd2b488fa74c3b53ab5ef.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"9948e8d3-8df7-445a-992f-ea96b1ae679c","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S6 | 不同厚度Fe₄GaTe₂的温度依赖磁化曲线——Monte Carlo模拟。"}]},{"type":"image","attrs":{"id":"7fc9dbf6-dc0c-49cb-b0b0-fee45a91e6c4","src":"https://developer.qcloudimg.com/http-save/audit-12559234/734a1526fbcdc8eab253cd82334f050f.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"d470a3ae-6a99-45d5-9883-374d20528041","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S7 | 块体Fe₄GaTe₂的Fe-d轨道分辨态密度和Fe-I/Fe-II位点对比。"}]},{"type":"image","attrs":{"id":"e3462250-8422-47f0-ad57-716c4a80eadc","src":"https://developer.qcloudimg.com/http-save/audit-12559234/40ad98d7dccfad57d200faa680d47b2e.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"93ced5e3-8331-404a-af77-30bfceb79521","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S8 | 面外磁化随外磁场变化、饱和磁场下T_C和E_F处AHC。"}]},{"type":"image","attrs":{"id":"6c3b6e08-88af-44f5-9733-f0425f33de87","src":"https://developer.qcloudimg.com/http-save/audit-12559234/775d6fa9bf2a2afcf7b427bb3abdb85b.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"7c3448d0-9f78-43e5-b93f-77cf64415d1d","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S9 | M||x和M||z下的磁空间群——C2/m和R-3m'/P-3m'1。"}]},{"type":"image","attrs":{"id":"a86ebc78-107e-4e3f-b60a-4e0d517dddec","src":"https://developer.qcloudimg.com/http-save/audit-12559234/1f603e4aeb4dad85789c7643c9c9d94a.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"5c88d9e1-59d2-4ba8-a6f5-35c154b6f573","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S10 | 无SOC自旋分辨能带（节线态）和SOC M||z能带及Berry曲率。"}]},{"type":"image","attrs":{"id":"f07b6fe3-dc33-4953-920f-3f410229ecf5","src":"https://developer.qcloudimg.com/http-save/audit-12559234/428e10a1c1dfd786b94777fefd8c2882.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"e1daa04b-be9c-47d1-9158-9970a9608c92","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S11 | Berry曲率沿±(H-K)路径的k_z分辨分析——抵消与净贡献。"}]},{"type":"image","attrs":{"id":"0d52ffe3-99b8-41e6-899f-7ef63ac9ae72","src":"https://developer.qcloudimg.com/http-save/audit-12559234/14db6d7e4adf92146194b86776dd4d8c.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"a3d10bfe-a7c9-4f97-9d30-0f24f72fc8a0","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S12 | 单层Fe₄GaTe₂中DP1/NR/DP2的三维能带色散。"}]},{"type":"image","attrs":{"id":"51f118f7-d9bf-4bb6-af2b-79c9c5cb21c7","src":"https://developer.qcloudimg.com/http-save/audit-12559234/a8102f80d12dc87120400ccd8c5d0435.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"25edd59e-f4b3-4f84-b183-6d33ec9d88ef","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S13 | 单层Fe₄GaTe₂无SOC Fe-d轨道分辨能带。"}]},{"type":"image","attrs":{"id":"194587f7-9417-459f-92e8-1c34dd2e5e67","src":"https://developer.qcloudimg.com/http-save/audit-12559234/e34269979a4d69fe608e03c887857d0e.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"280be60f-a26f-4dfb-909e-0c3695b2b920","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S14 | DFT与DFT DMFT电子结构对比——关联效应下Dirac点稳定。"}]},{"type":"image","attrs":{"id":"23140103-4aa0-4a22-8832-6327e89ca2f1","src":"https://developer.qcloudimg.com/http-save/audit-12559234/b667fa9405af11a2c72c88467ed051ab.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"ae4d3500-0d0b-484a-800d-30bb480a8d34","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S15 | DFT SOC能带与二维BZ Berry曲率分布——±K点主导。"}]},{"type":"image","attrs":{"id":"32b77d4f-f44e-4a49-80d8-85a313b1f9fa","src":"https://developer.qcloudimg.com/http-save/audit-12559234/4e71ef4c84d2e4802b0ee7995ce2d9ab.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"dbde8a16-67d4-4e63-9f96-d600c8dc97ed","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S16 | 块体/少层/单层Fe₄GaTe₂的掺杂依赖MAE。"}]},{"type":"image","attrs":{"id":"9564db62-f6f5-4a75-a625-9980327aab8e","src":"https://developer.qcloudimg.com/http-save/audit-12559234/f18cba1328b0d798ed59f4f8a949ae1e.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"40eb643e-9424-4935-bb41-babc5aeab293","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S17 | 单层Fe₄GaTe₂含SOC的轨道投影能带（Fe-I/Fe-II/Ga/Te）。"}]},{"type":"image","attrs":{"id":"04cace3d-a22b-4478-8f18-0e1f1b12137d","src":"https://developer.qcloudimg.com/http-save/audit-12559234/b520e7be1f587ce61774845998a4b672.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"ecb7888d-4dcd-4302-9251-d52467fc2990","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S18 | 轨道分辨MCA矩阵元及掺杂演化——Te-p贡献驱动MAE反转。"}]},{"type":"image","attrs":{"id":"df9f38ef-c21b-4f29-94e0-9a5867cd55ab","src":"https://developer.qcloudimg.com/http-save/audit-12559234/f03d3fb08312ec4b58ef3e564092cdb3.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"4a977d79-1380-4f54-99cf-fca95b65bb3b","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S19 | 掺杂依赖交换作用、MCA/MSA分解和T_C。"}]},{"type":"image","attrs":{"id":"2a90acb0-d49b-48dc-a90c-4d46a604b86e","src":"https://developer.qcloudimg.com/http-save/audit-12559234/8a40934bb4bac73ba760619e293e3a40.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"1276f71b-e501-4e1b-a400-c68839713dab","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S20 | 不同掺杂水平的总态密度——E_F处变化微弱。"}]},{"type":"image","attrs":{"id":"13cd5b12-332d-4612-a8f0-5a65a0bd2c7f","src":"https://developer.qcloudimg.com/http-save/audit-12559234/5b2cdc4ff85d0e02f2623c7cb39d9779.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"c4c2c1ab-36f6-4fab-9fb3-8ac485953082","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S21 | 0.2 e/f.u.掺杂下DFT能带、DFT DMFT谱函数和声子谱。"}]},{"type":"image","attrs":{"id":"6235d692-37e6-4842-b621-b6d7608057ee","src":"https://developer.qcloudimg.com/http-save/audit-12559234/53e22e7a5a9f009a7b1f56e23f94bc27.webp","extension":"","align":"center","alt":"","showAlt":false,"href":"","boxShadow":"","width":"","aspectRatio":0,"status":"success","showText":true,"isPercentage":false,"percentage":0,"isHoverDragHandle":false}},{"type":"paragraph","attrs":{"id":"641ec4f6-c083-452b-9b93-1a8716880c62","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"图S22 | 掺杂下SOC能隙DP1/NR/DP2的演化——能隙保持完好。"}]},{"type":"paragraph","attrs":{"id":"4025a16a-f427-453a-886d-79682242bb01","textAlign":"center","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"J.-W. Li, X.-F. Huang, Y. Hou | Phys. Rev. B 113, 064435 (2026) | vdW铁磁体 · 反常霍尔效应 · 磁各向异性 · 掺杂调控"}]},{"type":"paragraph","attrs":{"id":null,"textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false}}]}","createTime":1785938561,"ext":{"closeTextLink":0,"comment_ban":0,"description":"","focusRead":0},"favNum":0,"html":"","isOriginal":0,"likeNum":0,