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Generation of Lattice Wannier Functions via Maximum Localization

Published

Author(s)

Eric J. Cockayne

Abstract

A method is presented for generating approximate lattice Wannier functions (LWF) for lattice dynamics problems, using the dynamical matrix for a supercell as input. The lattice Wannier functions fit selected phonon frequencies and eigenvectors exactly, are orthonormal, and are optimized to be maximally localized. The method easily generalizes to the case where LWF centered on more than one distinct chemical species are desired, as well as the case of solid solutions. The method is successfully applied to a one-dimensional toy model.
Citation
Physical Review B (Condensed Matter and Materials Physics)
Volume
71

Keywords

effective Hamiltonians, lattice dynamics, lattice Wannier functions, solid solutions

Citation

Cockayne, E. (2005), Generation of Lattice Wannier Functions via Maximum Localization, Physical Review B (Condensed Matter and Materials Physics) (Accessed July 14, 2024)

Issues

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Created January 20, 2005, Updated February 19, 2017