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We utilized a simple, robust, first principle method, based on basis setoptimization with the BZW-EF method, to study the electronic and relatedproperties of transition metal mono-nitrides: ScN and YN. We solved the KSsystem of equations self-consistently within the linear combination of atomicorbitals (LCAO) formalism. It is shown that the band gap and low energyconduction bands, as well as elastic and structural properties, can becalculated with a reasonable accuracy when the LCAO formalism is used to obtainan optimal basis. Our calculated, indirect electronic band gap(E$^\mathrm{\Gamma-X}_g$) is 0.79 (LDA) and 0.88 eV (GGA) for ScN. In the caseof YN, we predict an indirect band gap (E$^\mathrm{\Gamma-X}_g$) of 1.09 (LDA)and 1.15 eV (GGA). We also calculated the equilibrium lattice constants, thebulk moduli (B$_{o}$), effective masses, and elastic constants for bothsystems. Our calculated values are in excellent agreement with experimentalones where the latter are available.

Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study