First-principles study of electronic structure and magnetism of cubic Al1−xErxN using the LSDA+U approach

Abstract First-principles calculations, by means of the full-potential augmented plane wave method using the LSDA+ U approach (local spin density approximation with Hubbard- U corrections), have been carried out for the electronic structure of the Al 0.75 Er 0.25 N. The LSDA+ U method is applied to the rare-earth 4ƒ states. We have investigated the electronic and magnetic properties. The Al 0.75 Er 0.25 N is shown to be a semiconductor, where the filled ƒ states are located in the valence bands and the empty ones above the conduction band edge. The magnetic interaction of the rare-earth ion with the host states at the valence and conduction band edges has been investigated and discussed.