Relative stability, electronic structure, and magnetism of MnN and (Ga,Mn)N alloys

Abstract

Pure MnN and (Ga,Mn)N alloys are investigated using the ab initio generalized gradient approximation +U (GGA+U) or the hybrid-exchange density-functional (B3LYP) methods. These methods are found to predict dramatically different electronic structure, magnetic behavior, and relative stabilities compared to previous density-functional theory (DFT) calculations. A unique structural anomaly of MnN, in which local-density calculations fail to predict the experimentally observed distorted rocksalt as the ground-state structure, is resolved under the GGA+U and B3LYP formalisms. The magnetic configurations of MnN are studied and the results suggest the magnetic state of zinc-blende MnN might be comp..