First-principles study of the structural, elastic, mechanical, electronic, and optical properties of cubic Mg2TiO4

Abstract

We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural, elastic, mechanical, electronic, and optical properties of cubic Mg2TiO4. The calculated lattice parameter a is in good agreement with the experimental values. The independent elastic constants are calculated. The mechanical properties including bulk, shear and Young’s modulus, Poisson’s coefficient, compressibility and Lame’s constants are obtained using the Voigt-Reuss-Hill method. Debye temperature is estimated using the Debye-Gruneisen model. Band structure, density of states and charge densities are shown and analyzed. In order to clarify the mechanism of optical transitions of cubic Mg2TiO4, the complex dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function and complex conductivity function are calculated.