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Band-by-band decompositions of the Born effective charges
Ghosez, Philippe; Gonze, X.
2000In Journal of Physics: Condensed Matter, 12 (43), p. 9179-9188
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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.
Disciplines :
Physics
Author, co-author :
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Gonze, X.
Language :
English
Title :
Band-by-band decompositions of the Born effective charges
Publication date :
2000
Journal title :
Journal of Physics: Condensed Matter
ISSN :
0953-8984
eISSN :
1361-648X
Publisher :
Institute of Physics, Bristol, United Kingdom
Volume :
12
Issue :
43
Pages :
9179-9188
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 02 December 2009

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