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The metal-insulator transition in quasiparticle theory and Kohn-Sham theory

Godby, R.W. and Needs, R.J. (1989) The metal-insulator transition in quasiparticle theory and Kohn-Sham theory. Physical Review Letters, 62 (10). pp. 1169-1172. ISSN 0031-9007

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We investigate the pressure-induced metal-insulator transition of silicon in the diamond structure. Quasiparticle theory (QPT) calculations are performed within the GW approximation, and Kohn-Sham theory (KST) results are obtained by using an exchange-correlation potential derived from the GW self-energy operator, not using the common local-density approximation (LDA). In both KST and the LDA, metallization occurs at a much larger volume than in QPT. These results suggest that the metallization point and Fermi surface of the Kohn-Sham electrons are not necessarily those of the real system.

Item Type: Article
Copyright, Publisher and Additional Information: © 1989 American Physical Society.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 18 Sep 2008 15:30
Last Modified: 18 Sep 2008 15:30
Published Version: http://link.aps.org/abstract/PRL/v62/p1169
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevLett.62.1169
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3966

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