Theoretical investigation of the structural, electonic, elastic, phonon, thermodynamic and optical properties of XIn2O4 (X=Mg, Zn, Cd) compounds

The structural, electronic, elastic, phonon, thermodynamic and optic properties of XIn2O4 (X = Mg, Zn, Cd) spinel-type compounds are investigated using first-principles calculations based on the density functional theory (DFT). The exchange-correlation term is treated using two approximations generalized gradient approximation generalized (GGA) and local density approximation (LDA). The total energy was calculated using both the Methfessel-Paxton method and the linear tetrahedron method. Lattice parameters are in good agreement with the available theoretical and experimental results. Electronic band structure and density of states have been obtained and compared with the available theoretical calculations. These three compounds are semiconductors. We have predicted the single-crystal elastic constants using stress-strain approach. We have presented phonon spectrum for XIn2O4 (X = Mg, Zn, Cd). The calculated results show that these compounds in the cubic spinel structure are both dynamically and mechanically stable. The thermodynamic properties, such as the heat capacity and the Debye temperature were predicted. Some optical properties like dielectric function, refractive index, extinction coeffcient and reflectivity were calculated.