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.