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Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wave Function Perturbation

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Title
Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wave Function Perturbation
Author(s)
Lihm, Jae-Mo; Cheol-Hwan Park
Publication Date
2021-12-16
Journal
PHYSICAL REVIEW X, v.11, no.4
Publisher
AMER PHYSICAL SOC
Abstract
Thanks to the nearsightedness principle, the low-energy electronic structure of solids can be represented by localized states such as the Wannier functions. Wannier functions are actively being applied to a wide range of phenomena in condensed matter systems. However, the Wannier-function-based representation is limited to a small number of bands and thus cannot describe the change of wave functions due to various kinds of perturbations, which require sums over an infinite number of bands. Here, we introduce the concept of the Wannier function perturbation, which provides a localized representation of wave function perturbations. Wannier function perturbation theory allows efficient calculation of numerous quantities involving wave function perturbation, among which we provide three applications. First, we calculate the temperature-dependent indirect optical absorption spectra of silicon near the absorption edge nonadiabatically, i.e., differentiating phonon-absorption and phonon-emission processes, and without arbitrary temperature-dependent shifts in energy. Second, we establish a theory to calculate the shift spin conductivity without any band-truncation error. Unlike the shift charge conductivity, an exact calculation of the shift spin conductivity is not possible within the conventional Wannier function methods because it cannot be obtained from geometric quantities for low-energy bands. We apply the theory to monolayer WTe2. Third, we calculate the spin Hall conductivity of the same material again without any bandtruncation error. Wannier function perturbation theory is a versatile method that can be readily applied to calculate a wide range of quantities related to various kinds of perturbations.
URI
https://pr.ibs.re.kr/handle/8788114/11016
DOI
10.1103/PhysRevX.11.041053
ISSN
2160-3308
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > 1. Journal Papers (저널논문)
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