Band-by-band decompositions of the Born effective charges

Citation
P. Ghosez et X. Gonze, Band-by-band decompositions of the Born effective charges, J PHYS-COND, 12(43), 2000, pp. 9179-9188
Citations number
29
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN journal
09538984 → ACNP
Volume
12
Issue
43
Year of publication
2000
Pages
9179 - 9188
Database
ISI
SICI code
0953-8984(20001030)12:43<9179:BDOTBE>2.0.ZU;2-Z
Abstract
The Born effective charge, Z*, that describes the polarization created by c ollective atomic displacements, can be computed from first principles follo wing different techniques. We establish the connections existing between th ese different formulations, and analyse the related band-by-band decomposit ions. We show that unlike for the full Z*, the different band-by-band value s are not equal, and emphasize that one of them has a natural physical mean ing in terms of Wannier functions.