Godby, R.W. orcid.org/0000-0002-1012-4176, Gonze, X. and Ghosez, P. (1997) Density-functional theory of polar insulators. Physical Review Letters. pp. 294-297. ISSN 1079-7114
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 wavefunctions is incorrect even if the exact functional is used.
Metadata
Item Type: | Article |
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Authors/Creators: |
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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. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Physics Import |
Date Deposited: | 25 Sep 2008 12:49 |
Last Modified: | 23 Jan 2025 00:04 |
Published Version: | https://doi.org/10.1103/PhysRevLett.78.294 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevLett.78.294 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:3995 |