First-principles calculation of Z(2) topological invariants within the FP-LAPW formalism
文献类型：期刊论文
| 作者 | Feng, WX ; Wen, J ; Zhou, JJ ; Xiao, D ; Yao, YG |
| 刊名 | COMPUTER PHYSICS COMMUNICATIONS
 |
| 出版日期 | 2012 |
| 卷号 | 183期号:9页码:1849 |
| 关键词 | HGTE QUANTUM-WELLS INSULATORS POLARIZATION TRANSITION BI2TE3 |
| ISSN号 | 0010-4655 |
| 通讯作者 | Yao, YG: Beijing Inst Technol, Sch Phys, Beijing 100081, Peoples R China. |
| 中文摘要 | In this paper, we report the implementation of first-principles calculations of Z(2) topological invariants within the full-potential linearized augmented plane-wave (FP-LAPW) formalism. In systems with both time-reversal and spatial inversion symmetry (centrosymmetric), one can use the parity analysis of Bloch functions at time-reversal invariant momenta to determine the Z(2) invariants. In systems without spatial inversion symmetry (noncentrosymmetric), however, a more complex and systematic method in terms of the Berry gauge potential and the Berry curvature is required to identify the band topology. We show in detail how both methods are implemented in FP-LAPW formalism and applied to several classes of materials including centrosymmetric compounds Bi2Se3 and Sb2Se3 and noncentrosymmetric compounds LuPtBi, AuTlS2 and CdSnAs2. Our work provides an accurate and effective implementation of first-principles calculations to speed up the search of new topological insulators. (C) 2012 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 资助信息 | NSF of China [10974231, 11174337]; MOST Project of China [2011CBA00100]; LDRD Program of ORNL; Materials Sciences and Engineering Division, Office of Basic Energy Sciences, US. Department of Energy |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38227]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Feng, WX,Wen, J,Zhou, JJ,et al. First-principles calculation of Z(2) topological invariants within the FP-LAPW formalism[J]. COMPUTER PHYSICS COMMUNICATIONS,2012,183(9):1849. |
| APA | Feng, WX,Wen, J,Zhou, JJ,Xiao, D,&Yao, YG.(2012).First-principles calculation of Z(2) topological invariants within the FP-LAPW formalism.COMPUTER PHYSICS COMMUNICATIONS,183(9),1849. |
| MLA | Feng, WX,et al."First-principles calculation of Z(2) topological invariants within the FP-LAPW formalism".COMPUTER PHYSICS COMMUNICATIONS 183.9(2012):1849. |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。