Band-by-band decompositions of the Born effective charges

被引：24
|
作者：
Ghosez, P
Gonze, X
机构：
[1] Univ Liege, Dept Phys, B-4000 Sart Tilman Par Liege, Belgium
[2] Catholic Univ Louvain, Unite Phys Chim & Phys Mat, B-1348 Louvain, Belgium
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2000年 / 12卷 / 43期
关键词：
D O I：
10.1088/0953-8984/12/43/308
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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.
引用
收藏
页码：9179 / 9188
页数：10
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