Density functional and quasiparticle calculations on the InP(110) surface
To be published in Surface Science (1996)
Semiconductor Physics Group, Department of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United Kingdom
We present results of density functional and quasiparticle calculations on the (110) surface of InP. The density functional calculations are performed in a plane wave basis using ab initio pseudopotentials and constitute the starting point for a simple scheme of quasiparticle correction based upon the GW approach. In contrast to other GW schemes, our quasiparticle corrections are obtained with a minimum of further computation beyond that required for the density functional work. Nevertheless, our quasiparticle results show good agreement with a previous GW calculation and with experiment. Furthermore, our work clearly shows that there is a non-rigid correction to density functional theory which could not be accounted for within any simple scissors operator approach.
Stephen Jenkins
Last modified: Tue Sep 12 15:47:25 1995