The structure and properties of iron nitride with a cubic spinel structure are predicted. Spin-polarized calculations show it to be weakly ferromagnetic with a total magnetic moment of 3.26 μB per formula unit. Total energy versus volume calculations yield a large bulk modulus of 304 GPa, which is attributed to the strong covalent bonding between Fe and N. These results differ significantly from those of stoichiometric FeN in a zinc blende structure.
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Ching et al. (2002) studied this question.
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