第一性原理计算方法在拓扑材料研究中的应用  

Applications of First-Principles Method in the Research on Topological Materials

作　　者：刘军伟[1] 王建峰[1] 史武军 段文晖[1] 

机构地区：[1]清华大学物理系,北京100084

出　　处：《科研信息化技术与应用》2014年第4期20-26,共7页E-science Technology & Application

基　　金：国家重点基础研究发展规划(973计划)(2011CB606405)

摘　　要：第一性原理计算方法是随着计算机计算能力的增强而发展起来的计算材料性质的最为有效的方法之一,而拓扑绝缘体等拓扑材料的理论预言和实验验证极大地促进了拓扑概念在凝聚态物理中的发展。本文简单介绍第一性原理计算在拓扑材料的相应研究中所发挥的巨大作用。第一性原理计算不仅准确地预言了Bi2Se3类三维拓扑绝缘体、SnTe类拓扑晶体绝缘体及磁性原子掺杂的(Bi,Sb)2Te3类量子反常霍尔绝缘体等拓扑材料,同时在研究这些材料的具体性质中,如缺陷、表面稳定性及其表面态等,也发挥了重要的作用。With the development of computing ability, the first-principles calculation has become one of the most powerful tools to investigate the properties of condensed matter. Recently, the theoretical prediction and experimental confirmation promote the great development of the topological concept in condensed matter. In this paper, we review the role of the first-principles calculations in the material predictions and properties studies of the topological materials. The first-principles calculations accurately predict Bi2Se3-family three-dimensional topological insulators, Sn Te-family topological crystalline insulators, and the magnetically doped（Bi,Sb）2Te3quantum anomalous hall effect materials. This method also plays important roles in investigating the defects, the stability of surface, the surface states, etc.

关 键 词：第一性原理方法 拓扑绝缘体 拓扑晶体绝缘体 

分 类 号：O189[理学—数学]