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Self-energy operators and exchange-correlation potentials in semiconductors

Godby, R.W., Schlüter, M. and Sham, L.J. (1988) Self-energy operators and exchange-correlation potentials in semiconductors. Physical Review B, 37 (17). pp. 10159-10175. ISSN 1098-0121

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We show how the density-functional theory (DFT) exchange-correlation potential Vxc(r) of a semiconductor is calculated from the self-energy operator Σ(r,r’,ω), and how Σ is obtained using the one-particle Green’s function and the screened Coulomb interaction (the GW approximation). We discuss the nature of Vxc and the self-energy in real space, and investigate features and trends found in Si, GaAs, AlAs, and diamond. In each case the calculated quasiparticle band structure is in good agreement with experiment, while the DFT band structure is surprisingly similar to that with the common local-density approximation (LDA); in particular, about 80% of the severe LDA band-gap error is shown to be inherent in DFT calculations, being accounted for by the discontinuity Δ in Vxc upon addition of an electron. The relationship of the calculated Vxc to the LDA and its extensions is also examined.

Item Type: Article
Copyright, Publisher and Additional Information: © 1988 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 16:06
Last Modified: 18 Sep 2008 16:06
Published Version: http://link.aps.org/abstract/PRB/v37/p10159
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevB.37.10159
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3965

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