Density-functional theory of polar insulators

X. Gonze, Ph Ghosez, R. W. Godby

Research output: Contribution to journalArticlepeer-review

72 Citations (Scopus)

Abstract

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 is forbidden, and the polarization deduced from Kohn-Sham wave functions is incorrect even if the exact functional is used.

Original languageEnglish
Pages (from-to)294-297
Number of pages4
JournalPhysical Review Letters
Volume78
Issue number2
DOIs
Publication statusPublished - 13 Jan 1997
Externally publishedYes

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