Structural, electronic, mechanical, dielectric and optical properties of TiSiO4: First-principles study

Using the first-principles calculations, we have computed the structural parameters, band structures, elastic, dielectric and optical properties of TiSiO4 in orthorhombic CrVO4-type (Cmcm), tetragonal zircon-type (I41/amd) and scheelite-type (I41/a) phases. The obtained structural parameters of three phases were in agreement with previous results. The band structures, density of states and bond populations have been given to analyze the electronic properties and chemical bondings. The independent elastic constants of three phases have been calculated, showing that all of them were mechanically stable. The CrVO4 phase showed a brittle manner and the others behaved in a ductile manner. Moreover, the permittivity, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function and optical conductivity of three phases have been obtained and analyzed.