Computational search for magnetic and non-magnetic 2D topological materials using unified spin-orbit spillage screening  

作　　者：Kamal Choudhary Kevin F.Garrity Jie Jiang Ruth Pachter Francesca Tavazza 

机构地区：[1]Materials Science and Engineering Division,National Institute of Standards and Technology,Gaithersburg,MD 20899,USA [2]Materials Directorate,Air Force Research Laboratory,Wright–Patterson Air Force Base,OH 45433,USA

出　　处：《npj Computational Materials》2020年第1期1272-1279,共8页计算材料学（英文）

基　　金：K.C.,K.F.G.and F.T.thank National Institute of Standards and Technology for funding,computational and data-management resources;K.C.also thank the computational support from XSEDE computational resources under allocation number(TG-DMR 190095).

摘　　要：Two-dimensional topological materials(2D TMs)have a variety of properties that make them attractive for applications including spintronics and quantum computation.However,there are only a few such experimentally known materials.To help discover new 2D TMs,we develop a unified and computationally inexpensive approach to identify magnetic and non-magnetic 2D TMs,including gapped and semi-metallic topological classifications,in a high-throughput way using density functional theory-based spin–orbit spillage,Wannier-interpolation,and related techniques.

关 键 词：MATERIALS UNIFIED TOPOLOGICAL 

分 类 号：TB30[一般工业技术—材料科学与工程]