First-principles calculation of Z₂ topological invariants within the FP-LAPW

DOI10.1016/J.CPC.2012.04.001zbMATH Open1304.82074arXiv1107.2679OpenAlexW2024340150WikidataQ59910479 ScholiaQ59910479MaRDI QIDQ483787FDOQ483787

Authors: Wanxiang Feng, Jun Wen, Jinjian Zhou, Di Xiao, Yugui Yao 

Publication date: 17 December 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: In this paper, we report the implementation of first-principles calculations of topological invariants Z2 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 Z2 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.

Full work available at URL: https://arxiv.org/abs/1107.2679

Recommendations

• Topological insulators from the perspective of first-principles calculations
• \(\mathbb Z_2\) invariants of topological insulators as geometric obstructions
• Global solutions for quasilinear parabolic problems
• A Z2 invariant for chiral and particle–hole symmetric topological chains
• Wannier functions and \(\mathbb{Z}_2\) invariants in time-reversal symmetric topological insulators

zbMATH Keywords

topological insulatorfirst-principles\(Z_2\) invariantsFP-LAPW

Mathematics Subject Classification ID

Research exposition (monographs, survey articles) pertaining to statistical mechanics (82-02) Lattice systems (Ising, dimer, Potts, etc.) and systems on graphs arising in equilibrium statistical mechanics (82B20) Statistical mechanics of solids (82D20)

Cited In (2)

• Topological insulators from the perspective of first-principles calculations
• Software implementation for calculating Chern and \(\mathbb{Z}_2\) topological invariants of crystalline solids with WIEN2k all-electron density functional package

Uses Software

• WIEN2k

This page was built for publication: First-principles calculation of \(Z_2\) topological invariants within the FP-LAPW

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q483787)