Godby, R.W., Gonze, X. and Ghosez, P. (1997) Density-functional theory of polar insulators. Physical Review Letters. pp. 294-297. ISSN 0031-9007
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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.
| 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. |
| Academic Units: | The University of York > Physics (York) |
| Depositing User: | Physics Import |
| Date Deposited: | 25 Sep 2008 12:49 |
| Last Modified: | 19 Feb 2013 12:09 |
| Published Version: | http://dx.doi.org/10.1103/PhysRevLett.78.294 |
| Status: | Published |
| Refereed: | Yes |
| Related URLs: | |
| URI: | http://eprints.whiterose.ac.uk/id/eprint/3995 |
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