Investigation of Physical Properties of NaTaO3 Compound Perovskite for Thermoelectric Applications: A First-Principle Calculations

For technological applications, we have studied structural, electronic and thermoelectric properties of the NaTaO₃ perovskite. Our calculations were carried out under ambient pressure within the density functional theory using GGA-PBE approximation. We have evaluated the ground states such as lattice parameter, bulk modulus and its derivative which are in good agreement with theoretical work (LDA) [1]. The NaTaO₃ compound has an indirect band gap г-R, the valence band is dominated by p-O state and weak contributions of d-Ta state, while the conduction band is dominated by d-Ta and p-Na states with weak contribution of s-Na and p-O and d-Na states. According to Seebeck coefficient, electrical conductivity and ZT the NaTaO₃ is good for thermoelectric applications