Many-electron effects on the structural properties of sp impurities in semiconductors

Abstract

We build the multiplet structure for a substitutional sp impurity in an sp tetrahedral host according to a defect molecule model, and we then develop the formalism to obtain the corrections to Local Density results. Transforming to the C 3v point group we investigate multiplet effects on the structural properties of these centers, with special emphasis on the isolated As Ga antisite in GaAs. We show how the inclusion of correlation may alter the total energy surface for displacement of the central atom.