Philippe Ghosez and Xavier Gonze 2000 J. Phys.: Condens. Matter 12 9179 doi:10.1088/0953-8984/12/43/308
Band-by-band decompositions of the Born effective charges
Philippe Ghosez1 and Xavier Gonze2
Show affiliationsThe 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.
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Issue 43 (30 October 2000)
Received 3 July 2000, in final form 12 September 2000
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Band-by-band decompositions of the Born effective charges
Philippe Ghosez and Xavier Gonze 2000 J. Phys.: Condens. Matter 12 9179
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