Theoretical study of the electronic states of substitutional transition-metal impurities in InP

Abstract

The electronic structure of the transition-metal impurities Cr, Mn, Fe, Co, Ni and Cu and of a vacancy in InP have been studied theoretically using the multiple-scattering X alpha -SCF method. It is found that the dangling bond hybrid t2 level moves into the band gap. For Fe this is in the middle of the gap providing a clue to the semi-insulating effect of Fe in InP. The crystal-field resonance level e goes from the gap into the valence band as one goes from Cr to Cu. The corresponding t2 level goes successively deeper into the valence band from Cr to Cu. The population density study shows that the general trend is an increase of transfer of charge as one scans the latter part of the first transition-metal series.