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How to determine the parity eigenvalues of time-reversal invariant momenta point from first principle calculation when we judge topological insulator?

Physics Asked by user15964 on July 7, 2021

This is a question of topological insulator.

Liang Fu and C. L. Kane proposed a method to judge whether an inversion symmetric insulator is a topological insulator or not in their article(L. Fu and C.L. Kane, Phys. Rev. B 76, 045302 (2007)).
The method is just to determine the parity of the occupied band eigenstates at the eight or four(in two dimensions) time-reversal invariant momenta $Gamma_i$in the Brillouin zone. The Z2 invariant is determined by quantity $${{delta }_{i}}=prodlimits_{m=1}^{N}{{{xi }_{2m}}left( {{Gamma }_{i}} right)}$$Where ${{xi _{2m}}left( {{Gamma _i}} right)}
$is the parity eigenvalue of 2m band at $Gamma_i$ point.

My question is how to determine the parity of band state at these points from first principle band calculation(like Wien2K band calculation)?

One Answer

You should use parity analysis in wien2k by group theoretical considerations. You must first converge your material then run "x irrep -so" for spin orbit inclusion or without it. You should just notice to use case.vector file from the k-path of the band to have a comparison between case.band.agr and case.outputir[so] or case.irrep. don't forget to use compatibility relation between different k-point character tables. Acually you should select entangled band to investigate thier topological nature.

Answered by Anush on July 7, 2021

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