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Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties
Julen Ibañez-Azpiroz, Fernando de Juan, Ivo Souza
We study the role of hopping matrix elements of the position operator in tight-binding calculations of linear and nonlinear optical properties of solids. Our ana…
Wannier90 as a community code: new features and applications
Giovanni Pizzi, Valerio Vitale, Ryotaro Arita +28
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electron…
Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
Ji Hoon Ryoo, Cheol-Hwan Park, Ivo Souza
We present a method to compute the intrinsic spin Hall conductivity from first principles using an interpolation scheme based on maximally-localized Wannier functions. After obtain…
Directional shift current in mirror-symmetric BCN
J. Ibañez-Azpiroz, I. Souza, F. de Juan
We present a theoretical study of the shift current in a noncentrosymmetric polytype of graphitic BCN. We find that the photoconductivity near the fundamental gap is strongly a…