Ab initio prediction of elastic and thermal properties of cubic TiO2

In this paper we focus on the novel solar material, namely cubic TiO2. The full potential linearized augmented plane wave method in combination with the local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. We calculated structural parameters, elastic constants, wave velocities and thermal properties of the material assuming the fluorite structure. The obtained values were in good agreement with the available theoretical and experimental data. Moreover, the pressure and temperature dependences of the bulk modulus, Debye temperature, Heat capacity and linear expansion coefficient have been addressed for the first time.

► FP-LAPW prediction of the elastic and thermal properties of the cubic TiO2.
► The elastic constants fulfilled the mechanical stability conditions.
► Mechanical properties are obtained for both single-crystal and aggregate forms.
► The thermal properties are presented for the first time.