FP-LAPW形式体系中拓扑不变量Z2的第一性原理计算
First-principles calculation of topological invariants Z2 within the FP-LAPW formalism
摘要：
在本文中，我们报告的第一性原理计算的拓扑不变量Z 2内的全势线性增广平面波（FP-LAPW）形式主义的实现。在具有时间反演和空间反演对称（中心对称）的系统中，可以使用时间反演不变动量的布洛赫函数的奇偶分析来确定Z2不变量。然而，在没有空间反演对称性（非中心对称）的系统中，需要一个更复杂和系统的方法来确定能带拓扑。我们详细展示了这两种方法是如何实现FP-LAPW形式主义，并适用于几类材料，包括中心对称化合物铋硒和锑硒3和非中心对称化合物LuPtBi，AuTlS 2和CdSnAs 2。我们的工作提供了一个准确和有效的实施第一性原理计算，以加快寻找新的拓扑绝缘体。
英文摘要：
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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