Effects of vacancies and impurities on the relative stability of rocksalt and zincblende structures for MnN
نویسندگان
چکیده
Using density functional calculations, it is shown that pure MnN is stable in zincblende rather than in the experimentally reported distorted rocksalt structure. However, about 4% N vacancies are found to stabilize the rocksalt structure. It is found that C and O substitutions on N and Ga on Mn also favor rocksalt but Ni, SN, FeMn, and CoMn stabilize zincblende. This suggests that zincblende MnN can possibly be grown under N-rich condition with controlled doping of S, Fe, and Co.
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