Theoretical electronic structures and relative stabilities of the spinel oxynitrides M3NO3 (M = B, Al, Ga, In)

A spinel structure of an oxynitride material in the form M3NO3 ( M= B, Al, Ga, or In ) is considered to be derived from a reaction of the form MN+ M2O3 -> M3NO3. Various possible phases of MN and M2O3, which could lead to the M3NO3 spinel material, are considered. The spinels containing B and Al exhibit higher resistance to compression and shear than those containing Ga and In, and these are suggested to be potentially important hard materials possibly formed under extreme conditions. Calculated energetics of the proposed reaction favor the formation of spinels containing Ga and In with such materials having potentially significant optoelectronic applications.