Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume 183, Issue 9, Pages 1849-1859Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2012.04.001
Keywords
First-principles; FP-LAPW; Topological insulator; Z(2) invariants
Funding
- 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
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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.
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