34 research outputs found
Maximally-localized Wannier functions for entangled energy bands
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.Comment: 13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf
macro