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Density-functional theory of polar insulators

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Gonze, Xavier [UCL] Ghosez, P. Godby, RW.

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.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 1997
Language Anglais
Journal information "Physical Review Letters" - Vol. 78, no. 2, p. 294-297 (1997)
Peer reviewed yes
Publisher American Physical Soc (College Pk)
issn 0031-9007
e-issn 1079-7114
Publication status Publié
Affiliation UCL - FSA/MAPR - Département des sciences des matériaux et des procédés
Links
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Bibliographic reference Gonze, Xavier ; Ghosez, P. ; Godby, RW.. Density-functional theory of polar insulators. In: Physical Review Letters, Vol. 78, no. 2, p. 294-297 (1997)
Permanent URL http://hdl.handle.net/2078.1/46334