Computing topological invariants without inversion symmetry

Details Computing topological invariants without inversion symmetry Computing topological invariants without inversion symmetry

2011-02-28

arxiv.org/abs/1102.5600v2

Phys. Rev. B 83, 235401 (2011)

Physics

Condensed Matter

Materials Science

revised version, accepted to PRB

Scientific paper

10.1103/PhysRevB.83.235401

We consider the problem of calculating the weak and strong topological indices in noncentrosymmetric time-reversal (T) invariant insulators. In 2D we use a gauge corresponding to hybrid Wannier functions that are maximally localized in one dimension. Although this gauge is not smoothly defined on the two-torus, it respects the T symmetry of the system and allows for a definition of the Z_2 invariant in terms of time-reversal polarization. In 3D we apply the 2D approach to T-invariant planes. We illustrate the method with first-principles calculations on GeTe and on HgTe under [001] and [111] strain. Our approach differs from ones used previously for noncentrosymmetric materials and should be easier to implement in ab initio code packages.

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