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Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to ascertaining band topology in realistic calculations. Here, we integrate the recently established theory of symmetry indicators of band topology into first-principle band-structure calculations and apply it to all non-magnetic compounds in the 230 space groups. An exhaustive database search reveals thousands of TM candidates. Of these, we highlight the excellent TMs, the 258 topological insulators and 165 topological crystalline insulators which have either noticeable full band gap or a considerable direct gap together with small trivial Fermi pockets. We also give a list of 489 topological semimetals with the band crossing points located near the Fermi level. All predictions obtained through standard generalized gradient approximation (GGA) calculations were cross-checked with the modified Becke-Johnson (MBJ) potential calculations, appropriate for narrow gap materials. With the electronic and optical behavior around the Fermi level dominated by the topologically non-trivial bands, these newly found TMs candidates open wide possibilities for realizing the promise of TMs in next-generation electronic devices.
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会议简介
●【学术视频】2019苏州大学凝聚态物理前沿进展暑期学校 | 北京大学施均仁教授:Theory of composite fermions
●【学术视频】2019苏州大学凝聚态物理前沿进展暑期学校 | 北京大学孙庆丰教授:Majorana费米子调控和编织
●【学术视频】2019苏州大学凝聚态物理前沿进展暑期学校 | 香港科技大学刘军伟博士:Topological materials and their novel properties
●【学术视频】2019苏州大学凝聚态物理前沿进展暑期学校 | 北京大学孙庆丰教授:非平衡Green函数和量子输运
●【学术视频】2019苏州大学凝聚态物理前沿进展暑期学校 | 北京大学谢心澄院士:Non-Abelian braiding properties of Jackiw-Rebbi zero-modes
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