Band-by-band decomposition of the Born effective charges
Materials Science
2009-10-31 v1
Abstract
The Born effective charge, Z*, that describes the polarization created by collective atomic displacements, can be computed from first-principles following different techniques. We establish the connections existing between these different formulations, and analyze the related band-by-band decompositions. We show that unlike for the full Z*, the different band-by-band values are not equal, and emphasize that one of them has a natural physical meaning in terms of Wannier functions.
Keywords
Cite
@article{arxiv.cond-mat/0011219,
title = {Band-by-band decomposition of the Born effective charges},
author = {Ph. Ghosez and X. Gonze},
journal= {arXiv preprint arXiv:cond-mat/0011219},
year = {2009}
}
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9 pages