Electronic Structure of Rock Salt Alloys of Rare Earth and Group III Nitrides

Abstract

Lattice parameters and electronic properties of RE1−xAxN alloys, where RE = Sc, Y, Lu and A = Al, Ga, and In, have been derived from first principles. The materials are expected to exhibit a linear decrease in cubic lattice parameters and a tendency to a linear increase in band gaps as a function of composition. These effects are connected with a strong mismatch between ionic radii of the RE and group III elements, which leads to chemical pressure in the mixed RE and group III nitrides. The electronic structures of such systems are complex, i.e., some contributions of the d- and p-type states, coming from RE and A ions, respectively, are present in their valence band regions. The findings discussed in this work may encourage further experimental efforts of band gap engineering in RE-based nitrides via doping with group III elements.