First-principles calculation of Z(2) topological invariants within the FP-LAPW formalism

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	First-principles calculation of Z(2) topological invariants within the FP-LAPW formalism
	Feng, WX ; Wen, J ; Zhou, JJ ; Xiao, D ; Yao, YG
刊名	COMPUTER PHYSICS COMMUNICATIONS
	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
内容类型	期刊论文
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.