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

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_0.75Er_0.25N. The LSDA+U method is applied to the rare-earth 4? states. We have investigated the electronic and magnetic properties.The Al_0.75Er_0.25N is shown to be a semiconductor, where the filled ? 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.