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Computation of intrinsic spin Hall conductivities from first principles using maximally localized Wannier functions

AuthorsRyoo, Ji Hoon; Park, Cheol-Hwan; Souza, Ivo
Issue Date15-Jun-2019
PublisherAmerican Physical Society
CitationPhysical Review B 99(23): 235113 (2019)
AbstractWe present a method to compute the intrinsic spin Hall conductivity from first principles using an interpolation scheme based on maximally-localized Wannier functions. After obtaining the relevant matrix elements among the ab initio Bloch states calculated on a coarse k-point mesh, we Fourier transform them to find the corresponding matrix elements between Wannier states. We then perform an inverse Fourier transform to interpolate the velocity and spin-current matrix elements onto a dense k-point mesh, and use them to evaluate the spin Hall conductivity as a Brillouin-zone integral. This strategy has a much lower computational cost than a direct ab initio calculation, without sacrificing the accuracy. We demonstrate that the spin Hall conductivities of platinum and doped gallium arsenide, computed with our interpolation scheme as a function of the Fermi energy, are in good agreement with those obtained in previous first-principles studies. We also discuss certain approximations that can be made, in the spirit of the tight-binding method, to simplify the calculation of the velocity and spin-current matrix elements in the Wannier representation.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.99.235113
Identifiersdoi: 10.1103/PhysRevB.99.235113
issn: 2469-9950
e-issn: 2469-9969
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