Investigation of structural, mechanical and optic properties of zr and hf doped titanium dioxide: Ab initio calculation

In this study, structural, mechenical and optical properties of Ti1-x(Zr, Hf)xO2 were investigated by ab initio (first principle calculation) method by adding Zirconium (Zr) and Hafnium (Hf) in place of Titanium (Ti) with 0.1 doping step from x = 0 to x = 1 at different concentrations. The effects of Zr and Hf addition on the structure of TiO2 were investigated. The real and imaginary parts of the dielectiric function of the Ti1-x(Zr, Hf)xO2 were calculated and the optical transitions between the bands were determined. Second order elastic constants of Zr and Hf doped TiO2 were calculated and the mechanical stability of the material was determined. In addition, using the calculated elastic constants, the Bulk modulus (B), Shear modulus (G), Young's modulus (Y), transverse and longitudinal elastic wave velocities and Debye temperatures were calculated.