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Exchange-correlation potentials at semiconductor interfaces

Godby, R.W. and Sham, L.J. (1994) Exchange-correlation potentials at semiconductor interfaces. Physical Review B, 49 (3). pp. 1849-1857. ISSN 1098-0121

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We investigate the exact Kohn-Sham exchange-correlation potential at semiconductor interfaces, including Schottky barriers, heterojunctions, and semiconductor surfaces. By considering the electron density at the interface, we deduce the way in which the exact exchange-correlation potential differs from its bulk counterpart. The potential has a slow spatial variation related to the discontinuity, Δ, that occurs on addition of an electron to the bulk semiconductor. This variation, which corresponds to an ultra-non-local ‘‘vertex correction’’ in the Kohn-Sham formulation of the dielectric response of the semiconductor, results in correction terms for Schottky barrier heights and band offsets calculated using Kohn-Sham orbital energies. The effect is exhibited numerically for a model semiconductor.

Item Type: Article
Copyright, Publisher and Additional Information: © 1994 American Physical Society.
Institution: The University of York
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 25 Sep 2008 10:04
Last Modified: 25 Sep 2008 10:04
Published Version: http://link.aps.org/abstract/PRB/v49/p1849
Status: Published
Publisher: American Physical Society
Refereed: Yes
Identification Number: 10.1103/PhysRevB.49.1849
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/3982

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