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Density-functional theory of polar insulators

Godby, R.W., Gonze, X. and Ghosez, P. (1997) Density-functional theory of polar insulators. Physical Review Letters. pp. 294-297. ISSN 1079-7114

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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 wavefunctions is incorrect even if the exact functional is used.

Item Type: Article
Copyright, Publisher and Additional Information: © 1997 American Physical Society. Published in Physical Review Letters and uploaded in accordance with the publisher's self archiving policy.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 25 Sep 2008 12:49
Last Modified: 28 Aug 2016 00:26
Published Version: http://dx.doi.org/10.1103/PhysRevLett.78.294
Status: Published
Refereed: Yes
URI: http://eprints.whiterose.ac.uk/id/eprint/3995

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