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 (\documentclass[12pt]{minimal}\begin{document}${\rm E}^\mathrm{\Gamma -X}_g$\end{document}EΓ−Xg) is 0.79 (LDA) and 0.88 eV (GGA) for ScN. In the case of YN, we predict an indirect band gap (\documentclass[12pt]{minimal}\begin{document}${\rm E}^\mathrm{\Gamma -X}_g$\end{document}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.
Highlights
There has been great interest in transition-metal nitrides in the past several decades [1,2,3,4]
ScN is known to be a semiconductor with a band gap in the range of 0.90 ± 0.1 eV to 1.32 ± 0.3 eV [4, 7], while most density functional theory (DFT) calculations utilizing local density approximation (LDA) and generalized gradient approximation (GGA) potentials found it to be a metal [3, 18, 30, 36,37,38,39]
We utilized the electronic structure package developed at Ames Laboratory of the U.S Department of Energy (DOE), Ames, Iowa [66]
Summary
There has been great interest in transition-metal nitrides in the past several decades [1,2,3,4] This interest is fueled by their many potential, technological applications, including high hardness, [5] high temperature stability [6], mechanical strength [7,8,9], magnetic [10], and electronic properties that vary from semiconducting to metallic phases [11,12,13,14,15,16,17,18,19,20,21,22]. We are not aware of any experiments reporting the indirect band gap of YN
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