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

Abstract

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations self-consistently within the linear combination of atomic orbitals (LCAO) formalism. It is shown that the band gap and low energy conduction bands, as well as elastic and structural properties, can be calculated with a reasonable accuracy when the LCAO formalism is used to obtain an optimal basis. Our calculated, indirect electronic band gap (EΓ−Xg) is 0.79 (LDA) and 0.88 eV (GGA) for ScN. In the case of YN, we predict an indirect band gap (EΓ−Xg) of 1.09 (LDA) and 1.15 eV (GGA). We also calculated the equilibrium lattice constants, the bulk moduli (Bo), effective masses, and elastic constants for both systems. Our calculated values are in excellent agreement with experimental ones where the latter are available.