Godby, R.W. and Sham, L.J. (1994) Exchange-correlation potentials at semiconductor interfaces. Physical Review B, 49 (3). pp. 1849-1857. ISSN 1098-0121Full text not available from this repository.
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.
|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|
|Publisher:||American Physical Society|