Spectral and Fermi surface properties from Wannier interpolation

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Jonathan R. Yates,^1,2 Xinjie Wang,³ David Vanderbilt,³ and Ivo Souza^1,2
¹Department of Physics, University of California, Berkeley, California 94720, USA
²Materials Science Division, Lawrence Berkeley Laboratory, Berkeley, California 94720, USA
³Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

Received 23 February 2007; revised 27 April 2007; published 21 May 2007

Wepresent an efficient first-principles approach for calculating Fermi surface averagesand spectral properties of solids, and use it to computethe low-field Hall coefficient of several cubic metals and themagnetic circular dichroism of iron. The first step is toperform a conventional first-principles calculation and store the low-lying Blochfunctions evaluated on a uniform grid of k points inthe Brillouin zone. We then map those states onto aset of maximally localized Wannier functions, and evaluate the matrixelements of the Hamiltonian and the other needed operators betweenthe Wannier orbitals, thus setting up an “exact tight-binding model.”In this compact representation the k-space quantities are evaluated inexpensivelyusing a generalized Slater-Koster interpolation. Owing to the strong localizationof the Wannier orbitals in real space, the smoothness andaccuracy of the k-space interpolation increases rapidly with the numberof grid points originally used to construct the Wannier functions.This allows k-space integrals to be performed with ab initioaccuracy at low cost. In the Wannier representation, band gradients,effective masses, and other k derivatives needed for transport andoptical coefficients can be evaluated analytically, producing numerically stable resultseven at band crossings and near weak avoided crossings.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.75.195121
DOI:	10.1103/PhysRevB.75.195121
PACS:	71.15.Dx; 71.18.+y; 71.20.-b; 75.47.-m 71.15.Dx Computational methodology (condensed matter electronic structure) including Brillouin zone sampling, iterative diagonalization, pseudopotential construction 71.18.+y Fermi surface: calculations and measurements; effective mass, -g factor 71.20.-b Electronic structure of crystalline solids 75.47.-m Magnetotransport phenomena; materials for magnetotransport YEAR: 2007
KEYWORDS:	Fermi surface, Wannier functions, ab initio calculations, magnetic circular dichroism, effective mass, Hall effect, iron, ferromagnetic materials, optical constants

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