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Dynamical atomic charges: The case of ABO(3) compounds
Ghosez, Philippe; Michenaud, J. P.; Gonze, X.
1998In Physical Review. B, Condensed Matter, 58 (10), p. 6224-6240
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Abstract :
[en] Based on recent first-principles computations in perovskite compounds, especially BaTiO3, we examine the significance of the Born effective charge concept and contrast it with other atomic charge definitions, either static (Mulliken, Bader, etc.) or dynamical (Callen, Szigeti, etc.). It is shown that static and dynamical charges are not driven by the same underlying parameters. A unified treatment of dynamical charges in periodic solids and large clusters is proposed. The origin of the difference between static and dynamical charges is discussed in terms of local polarizability and delocalized transfers of charge: local models succeed in reproducing anomalous effective charges thanks to large atomic polarizabilities but, in ABO(3) compounds, ab initio calculations favor the physical picture based upon transfer of charges. Various results concerning barium and strontium titanates are presented. The origin of anomalous Born effective charges is discussed thanks to a band-by-band decomposition which allows us to identify the displacement of the Wannier center of separated bands induced by an atomic displacement. The sensitivity of the Born effective charges to microscopic and macroscopic strains is examined. Finally, we estimate the spontaneous polarization in the four phases of barium titanate.
Disciplines :
Physics
Author, co-author :
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Michenaud, J. P.
Gonze, X.
Language :
English
Title :
Dynamical atomic charges: The case of ABO(3) compounds
Publication date :
1998
Journal title :
Physical Review. B, Condensed Matter
ISSN :
0163-1829
eISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
58
Issue :
10
Pages :
6224-6240
Peer reviewed :
Peer Reviewed verified by ORBi
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since 02 December 2009

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