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
Full text not available from this repository.Abstract
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. |
| 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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