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Density-functional theory of polar insulators
Gonze, X.; Ghosez, Philippe; Godby, R. W.
1997In Physical Review Letters, 78 (2), p. 294-297
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Abstract :
[en] We examine the density-functional theory of macroscopic insulators, obtained in the large-cluster limit or under periodic boundary conditions. For polar crystals, we find that the two procedures are not equivalent. In a large-cluster case, the exact exchange-correlation potential acquires a homogeneous ''electric field'' which is absent from the usual local approximations, and the Kohn-Sham electronic system becomes metallic. With periodic boundary conditions, such a field ist forbidden, and the polarization deduced from Kohn-Sham wave functions is incorrect even if the exact functional is used.
Disciplines :
Physics
Author, co-author :
Gonze, X.
Ghosez, Philippe  ;  Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Godby, R. W.
Language :
English
Title :
Density-functional theory of polar insulators
Publication date :
1997
Journal title :
Physical Review Letters
ISSN :
0031-9007
eISSN :
1079-7114
Publisher :
American Physical Society, Ridge, United States - New York
Volume :
78
Issue :
2
Pages :
294-297
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 02 December 2009

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