Reference : Band-by-band decompositions of the Born effective charges
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/2268/30878
Band-by-band decompositions of the Born effective charges
English
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Gonze, X. [> > > >]
2000
Journal of Physics : Condensed Matter
Institute of Physics
12
43
9179-9188
Yes (verified by ORBi)
0953-8984
1361-648X
Bristol
United Kingdom
[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.
http://hdl.handle.net/2268/30878

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