Structural, elastic and electronic properties of ZnN and ternary compound ZnN1-xOx with the zinc-blende (ZB) structure have been studied with density functional theory (DFT). The exchange-correlation potential was calculated using the generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) and the local density approximation (LDA) of Teter-Pade (TP). In the present work, we used the virtual-crystal approximation (VCA) to study the effect of composition (x). The calculated lattice parameters at equilibrium volume and bulk modulus for ZnN are in good agreement with theoretical results reported in the literature. The calculated band structure reveal a semiconducting behavior with a direct band gap (Gamma-Gamma) at the Fermi level for ZnN1-xOx compounds. The measured values, for the ZnN compound are 1.762 eV using TP-LDA and 1.478 eV using PBE-GGA. In addition, we have also predicted the bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (), the sound velocity, and Debye temperature (theta(D)).
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