Condensed Matter, abstract
cond-mat/0108084

From: Ivo Souza <ivo@physics.rutgers.edu>
Date: Sat, 4 Aug 2001 22:48:57 GMT   (399kb)

Maximally-localized Wannier functions for entangled energy bands

Authors: Ivo Souza (Department of Physics and Astronomy, Rutgers University), Nicola Marzari (Department of Chemistry, Princeton University), David Vanderbilt (Department of Physics and Astronomy, Rutgers University)
Comments: 13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macros
Subj-class: Materials Science

We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)) that the bands of interest should form an isolated group, separated by gaps from higher and lower bands everywhere in the Brillouin zone. An energy window encompassing N bands of interest is specified by the user, and the algorithm then proceeds to disentangle these from the remaining bands inside the window by filtering out an optimally connected N-dimensional subspace. This is achieved by minimizing a functional that measures the subspace dispersion across the Brillouin zone. The maximally-localized WFs for the optimal subspace are then obtained via the algorithm of Marzari and Vanderbilt. The method, which functions as a postprocessing step using the output of conventional electronic-structure codes, is applied to the s and d bands of copper, and to the valence and low-lying conduction bands of silicon. For the low-lying nearly-free-electron bands of copper we find WFs which are centered at the tetrahedral interstitial sites, suggesting an alternative tight-binding parametrization.

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