Manganese impurities in boron nitride

Abstract

The authors carried an ab initia investigation on the properties of Mn impurities in BN, presenting results on stability, spin states, magnetic moment, hyperfine parameters, and formation and transition energies. Substitutional Mn in the cation site in BN was compared to that in GaN and GaAs. Due to the small BN lattice parameter, the Mn impurity is energetically more favorable in a divacancy site, as compared to the cation site. Although the Mn-divacancy complex has a high spin configuration, with a prevailing Mn d character, the transition energies lie deep in the gap, preventing a hole-mediated ferromagnetism. © 2006 American Institute of Physics.