Band-by-band decomposition of the Born effective charges

Details Band-by-band decomposition of the Born effective charges Band-by-band decomposition of the Born effective charges

2000-11-13

arxiv.org/abs/cond-mat/0011219v1

J. Phys. : Condens. Matter 12 (2000), 9179

Physics

Condensed Matter

Materials Science

9 pages

Scientific paper

10.1088/0953-8984/12/43/308

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.

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