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

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.

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Cited by in corpus (21)

• Epitaxial growth of large-gap quantum spin Hall insulator on semiconductor surface
• Efficient Topological Materials Discovery Using Symmetry Indicators
• Large-Gap Quantum Spin Hall Insulator in single layer bismuth monobromide Bi${}_4$Br${}_4$
• Observation of Unusual Topological Surface States in Half-Heusler Compounds LnPtBi (Ln=Lu, Y)
• Formation of quantum spin Hall state on Si surface and energy gap scaling with strength of spin orbit coupling
• Two-Dimensional Inversion Asymmetric Topological Insulators in Functionalized III-Bi Bilayers
• Discovery of a two-dimensional topological insulator in SiTe
• Possibility of Realizing Quantum Spin Hall Effect at Room Temperature in Stanene/Al2O3(0001)
• Engineering Topological Surface States and Giant Rashba Spin Splitting in BiTeI/Bi${}_2$Te${}_3$ Heterostructures
• Three-dimensional topological insulators: A review on host materials
• First-principles study of electric-field-induced topological phase transition in one-bilayer Bi(111)
• First-principles calculation of anomalous Hall and Nernst conductivity by local Berry phase
• A Monopole Mining Method for High Throughput Screening Weyl Semimetals
• First-principles prediction of a new family of layered topological insulators
• Electric-field-induced Z2 topological phase transition in strained single bilayer Bi(111)
• Alloying-induced topological transition in 2D transition-metal dichalcogenide semiconductors
• Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package
• Realizing robust large-gap quantum spin Hall state in 2D HgTe monolayer on insulating substrate
• Absence of backscattering in Fermi-arc-mediated conductivity of topological Dirac semimetal Cd${}_3$As${}_2$
• Topological transition in monolayer blue phosphorene with transiton-metal adatom under stain
• Intrinsic higher-order topological states in 2D honeycomb Z_2 quantum spin Hall insulators