Dipole matrix element approach versus Peierls approximation for optical conductivity
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In this article, the authors developed a computational approach for calculating the optical conductivity in the augmented plane wave basis set of Wien2K and apply it for thoroughly comparing the full dipole matrix element calculation and the Peierls approximation.Abstract:
We develop a computational approach for calculating the optical conductivity in the augmented plane wave basis set of Wien2K and apply it for thoroughly comparing the full dipole matrix element calculation and the Peierls approximation. The results for SrVO3 and V2O3 show that the Peierls approximation, which is commonly used in model calculations, works well for optical transitions between the d orbitals. In a typical transition metal oxide, these transitions are solely responsible for the optical conductivity at low frequencies. The Peierls approximation does not work, on the other hand, for optical transitions between p- and d-orbitals which usually became important at frequencies of a few eVsread more
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The density functional formalism, its applications and prospects
Robert O. Jones,Olle Gunnarsson +1 more
TL;DR: In this paper, the authors survey the local density functional formalism and some of its applications and discuss the reasons for the successes and failures of the local-density approximation and some modifications.
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wannier90: A tool for obtaining maximally-localised Wannier functions ✩
Arash A. Mostofi,Jonathan R. Yates,Jonathan R. Yates,Young-Su Lee,Ivo Souza,Ivo Souza,David Vanderbilt,Nicola Marzari +7 more
TL;DR: Wannier90 is a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands, and is able to output MLWF for visualisation and other post-processing purposes.
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Full-potential, linearized augmented plane wave programs for crystalline systems
TL;DR: The WIEN package as discussed by the authors uses LAPW's to calculate the LSDA total energy, spin densities, Kohn-Sham eigenvalues, and the electric field gradients at nuclear sites for a broad variety of space groups.