2001/08/04 by Ivo Souza, Nicola Marzari, David Vanderbilt · 14 citations
Biochemistry, Genetics and Molecular Biology · Engineering · Physics and Astronomy · #Advanced Electron Microscopy Techniques and Applications #Semiconductor materials and devices #Surface and Thin Film Phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.65.035109
13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macros
arxiv created 2001/08/04 · openalex publication_date 2001/12/19 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present a method for obtaining well-localized Wannier-like functions (WF's) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally localized WF's method [N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (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 WF's 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 WF's which are centered at the tetrahedral-interstitial sites, suggesting an alternative tight-binding parametrization.