Using density functional calculations, it was shown that pure MnN was stable in zincblende rather than in the experimentally reported distorted rocksalt structure. However, about 4% N vacancies were found to stabilize the rocksalt structure. It was found that C and O substitutions on N and Ga on Mn also favor rocksalt but Ni, SN, FeMn, and CoMn stabilize zincblende. This suggested that zincblende MnN could possibly be grown under N-rich condition with controlled doping of S, Fe, and Co.

Effects of Vacancies and Impurities on the Relative Stability of Rocksalt and Zincblende Structures for MnN. M.S.Miao, W.R.L.Lambrecht: Physical Review B, 2007, 76[19], 195209 (5pp)