Intra-d excitations: Comparison between approaches for impurities in semiconductors.

Abstract

We present a comparison between two approaches---the linear combination of atomic orbitals--configuration interaction approach and the multiplet method developed by Fazzio, Caldas, and Zunger---to study excitation spectra of transition-metal impurities in a semiconductor. If we place the physically reasonable restriction on the configuration-interaction basis that only excitations between the highest (d-related) orbitals ${t}_{2}$ and e are allowed, we conclude that the results of both approaches are in excellent agreement.