We present electronic structure calculations of manganese mononitride (MnN) in its tetragonally distorted NaCl structure using density-functional theory within the generalized gradient approximation. The structure with an antiferromagnetic arrangement of the spins on the Mn ions is found to be the energetically stable phase of the MnN compound. The chemical bonding between Mn and the N ion is of a mixed type (i.e., mainly ionic but partly metallic and covalent). The calculated spin magnetic moment on the Mn ion is close to the experimental value of 3.3μB.
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Sahu et al. (2003) studied this question.
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