期刊
PHYSICAL REVIEW B
卷 83, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.235401
关键词
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资金
- NSF [DMR-1005838]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1005838] Funding Source: National Science Foundation
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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