Investigation of the structural, electronic, elastic and vibrational properties of investigation of the structural, electronic, elastic and vibrational properties of ZnM2O4 (M =Co, Rh, Ir) cubic spinel structure by ab-initio method cubic spinel structure by ab-initio method

In this thesis, the structural, elastic, vibrational and electronic of properties the ZnM2O4 (M = Co, Rh, Ir) compounds, in cubic spinel structure have been inverstigated using Generalized Gradiend Approximation (GGA) method within density functional (DFT) theory. The calculated values of the (u and a_0) structural constant and electronic band structures in good agreement with the theoretical results and experimental. Elastics constant (C_ij), Shear modulus and phonon dispersion curves are calculated for the first time using. It is observed that except for the ZnCo2O4 other compunds are dynamicaly stable in cubic spinel structure.