Reference : Band-by-band decompositions of the Born effective charges

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/2268/30878

Title :	Band-by-band decompositions of the Born effective charges
Language :	English
Author, co-author :	Ghosez, Philippe [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
	Gonze, X. [> > > >]
Publication date :	2000
Journal title :	Journal of Physics : Condensed Matter
Publisher :	Institute of Physics
Volume :	12
Issue/season :	43
Pages :	9179-9188
ISSN :	0953-8984
e-ISSN :	1361-648X
City :	Bristol
Country :	United Kingdom
Abstract :	[en] 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 analyse 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.
Permalink :	http://hdl.handle.net/2268/30878

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