Investigation of structural, electronic, elastic and phonon properties of cubic spinel ZnM2O4(M = Co, Rh and Ir) compounds

Abstract

The results obtained from ab initio calculations on ZnM2O4 (M = Co, Rh and Ir) compounds have been reported. The elastic constants, Bulk, Shear and Young modulus, and Poisson's ratios of the compounds are presented. In addition, full phonon dispersion curves and projected density of states of the compounds have been computed using the direct method. The lattice parameters (a) and internal parameters (u) are found to be in a good agreement with experimental results. According to both the B/G values and the Poisson's ratio, these compounds have covalent bondings. The analysis of the band structure of these compounds have indicated indirect band gaps of 1.25 eV for ZnCo2O4 and 1.14 eV for ZnRh2O4 and 0.86 eV for ZnIr2O4. The full phonon spectra of these compounds show that they are dynamically stable in the cubic spinel structure.