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

TL;DR

This study uses a first-principles approach to accurately determine the electronic, structural, and elastic properties of transition metal nitrides ScN and YN, providing reliable predictions of band gaps and other material characteristics.

Contribution

It introduces a basis set optimization method within the LCAO formalism to improve the accuracy of property calculations for transition metal nitrides.

Findings

Calculated band gaps closely match experimental data.

Predicted elastic and structural properties are in excellent agreement with experiments.

Provided new theoretical insights into the electronic structure of ScN and YN.

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 (E$^\mathrm{\Gamma-X}_g$) is 0.79 (LDA) and 0.88 eV (GGA) for ScN. In the case of 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, the bulk moduli (B$_{o}$), effective masses, and elastic constants for both systems. Our calculated values are in excellent agreement with experimental ones where the latter are available.