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VASP 的同学都会混淆“二维体系”“薄层体系”“体相 kz 色散”“ARPES 中的 kz 分辨”这些概念。"}]},{"type":"paragraph","attrs":{"id":"b6dd69f6-0232-4b5e-b01e-0081351c040e","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}},{"type":"bold"}],"text":"如果你的 VASP 模型是真正的二维 slab（即 c 方向加入了大真空层），那么严格来说是不存在真正 kz 色散的。"}]},{"type":"paragraph","attrs":{"id":"75864ac6-d5b2-4b85-a113-0b528f8b6517","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"因为："}]},{"type":"bulletList","attrs":{"id":"c350ae5a-06f6-4edc-bc3c-841d0f589a4b","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"f21dc9c1-8527-4a19-b66d-33d79542f13f"},"content":[{"type":"paragraph","attrs":{"id":"a84f323c-abea-4da9-92ea-ab317e1952a3","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"在 VASP 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(k_z) 才是真实存在的。"}]},{"type":"heading","attrs":{"id":"dea86aeb-3ded-4d50-a96e-41fb7ad38536","textAlign":"inherit","indent":0,"level":2,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"VASP 中如何“间接体现 kz 信息”"}]},{"type":"paragraph","attrs":{"id":"18ad23d3-b800-4786-8c61-6cdd5be96d08","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"对于 slab 体系，常见做法有："}]},{"type":"heading","attrs":{"id":"5e951bbe-549c-4aad-baee-acfbd87a8855","textAlign":"inherit","indent":0,"level":2,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"方法 1：对比不同厚度 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计算得到："}]},{"type":"bulletList","attrs":{"id":"3119e1bd-4a84-4f57-95b9-d3dd049dd805","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"ba401d51-34b9-436d-ab59-c0c9b59a4fa5"},"content":[{"type":"paragraph","attrs":{"id":"5181b556-66ee-48a6-a7c3-c85cc30ab810","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"表面态"}]}]},{"type":"listItem","attrs":{"id":"67e24264-bb15-442e-9907-422f400d3ffb"},"content":[{"type":"paragraph","attrs":{"id":"2bf17408-c005-480b-8ff0-57a5aabea70a","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"有限厚度子带"}]}]},{"type":"listItem","attrs":{"id":"4ca2d461-fa97-4f8a-ae53-63f56a3351ac"},"content":[{"type":"paragraph","attrs":{"id":"5c8a5ca9-daa4-4455-b922-74f73d59daf4","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"磁性重构"}]}]}]},{"type":"paragraph","attrs":{"id":"0ec4d136-a3f4-4599-9717-21eb1099e569","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"然后比较："}]},{"type":"bulletList","attrs":{"id":"856a1bed-6cf3-43cd-ae56-b2ddfd99a2f0","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"dc023f55-1221-48f8-a747-16b437aea064"},"content":[{"type":"paragraph","attrs":{"id":"e7543b7d-9d1f-41fb-b2dc-4336650fcd6c","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"slab 子带是否来源于 bulk kz band folding；"}]}]},{"type":"listItem","attrs":{"id":"a95969b3-a600-46c1-a090-0373cbb555a7"},"content":[{"type":"paragraph","attrs":{"id":"810c1114-6ae7-43fb-ae28-83773cd43ea1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"某些态是否是 surface-localized；"}]}]},{"type":"listItem","attrs":{"id":"d5e443aa-301c-49c7-a05d-ac8e2674d0c4"},"content":[{"type":"paragraph","attrs":{"id":"fc3251c3-475e-4e63-a7fa-f235e2687373","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"是否存在 surface Dirac cone；"}]}]},{"type":"listItem","attrs":{"id":"10584379-75f0-4e3a-8c83-52e2279926c4"},"content":[{"type":"paragraph","attrs":{"id":"b1c57107-ae03-487b-8391-2c8bae718ce1","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"是否有层间 AFM 导致的 kz 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分辨为什么还能看到？"}]},{"type":"paragraph","attrs":{"id":"c4402537-674f-4580-9109-dc50a950f365","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"这是很多人最困惑的地方。"}]},{"type":"paragraph","attrs":{"id":"1896db14-8921-41fc-ac1d-79e152fd31c6","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"ARPES 中的 kz 并不是直接测量得到的。"}]},{"type":"paragraph","attrs":{"id":"fe23ad2c-edd3-49d3-ba10-d3bf5b46c41d","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"实验中的："}]},{"type":"paragraph","attrs":{"id":"1c475228-e2ec-4fab-9a4e-ac372d7f17b8","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"k_z通常来自通过光电子末态模型推算得到。"}]},{"type":"paragraph","attrs":{"id":"91a5d2a8-71ba-42f1-add4-d45b5e215ac2","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"因此："}]},{"type":"bulletList","attrs":{"id":"bb17e595-688b-48a1-89b4-90324c372c8b","isHoverDragHandle":false},"content":[{"type":"listItem","attrs":{"id":"57b27743-7cef-45e1-87f1-0671ad4cee9b"},"content":[{"type":"paragraph","attrs":{"id":"e64857f4-4f88-4916-a23c-6bd8b07c5bdc","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"bulk 样品能扫描 photon energy 得到 kz dispersion；"}]}]},{"type":"listItem","attrs":{"id":"aa606674-7fca-42c7-b42d-0d629782735a"},"content":[{"type":"paragraph","attrs":{"id":"c44c047f-4073-4de1-922b-b181a48ad2ba","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"真正二维材料通常几乎没有 photon-energy dependence；"}]}]},{"type":"listItem","attrs":{"id":"a99caecf-e425-4ba0-b084-fd3fa1f49d41"},"content":[{"type":"paragraph","attrs":{"id":"10510ff4-edbf-4b10-a783-9224fb7233bf","textAlign":"inherit","indent":0,"color":null,"background":null,"isHoverDragHandle":false},"content":[{"type":"text","marks":[{"type":"textStyle","attrs":{"color":"","background":""}}],"text":"如果仍存在明显 kz 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