First-Principles Investigation of Structural, Thermal and Transport Properties of Anatase TiO2

A theoretical calculation of the structural, thermal and transport properties of anatase titanium dioxide (TiO2) was investigated with the help of density functional theory and Boltzmann theory. The fully optimized structure was obtained by minimizing the total energy. The variations of the volume (V), bulk modulus (B), Debye temperature (Theta), heat capacities at constant volume (C-v) and constant pressure (C-p), entropy (S), Gruneisen parameter (gamma) and thermal expansion coefficient (a) as a function of the pressure (P) and temperature (T) were all obtained and analyzed in detail. Boltzmann theory calculations have been used to evaluate important transport properties such as Seebeck coefficient (S), electrical conductivity (sigma), electronic thermal conductivity (K-el) and power factor (S-2 sigma) with respect to scattering time (tau) as a function of chemical potential (mu).