Godby, R.W., Schlüter, M. and Sham, L.J. (1987) Trends in self-energy operators and their corresponding exchange-correlation potentials. Physical Review B, 36 (12). pp. 6497-6500. ISSN 1098-0121Full text not available from this repository.
We examine the trends in the self-energy operators of Si, diamond, GaAs, and AlAs, and in their corresponding exchange-correlation potentials Vxc and their discontinuities Δ. The potentials are calculated from the self-energies, thus avoiding use of a local-density approximation (LDA). In each case about 80% of the LDA band-gap error is also present for the true density-functional theory eigenvalue difference derived from Vxc and so is caused by Δ. The self-energies themselves, calculated in the Hedin-Lundqvist GW approximation, reproduce the experimental quasiparticle energies accurately, and are also shown to be well modeled by a simple functional form in real space.
|Copyright, Publisher and Additional Information:||© 1987 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 16:05|
|Last Modified:||18 Sep 2008 16:05|
|Publisher:||American Physical Society|