Electronic, thermodynamic, phononic and optical properties of Ba2CaMoO6

The calculations were carried out through the Projector Augmented Wave Method and the exchange and correlation was described using the Perdew-Burke-Ernzerhof parameterization of the Generalized Gradient Approximation. The study included structural analysis of the material, as well as thermodynamic, cell dynamics and optical properties at its transition between the tetragonal I4/m and cubic Fm3 ̅m phases.

The results on the structural stability reveal that the I4/m space group corresponds to the most stable phase. Likewise, the structural phase transition was obtained for a pressure of 0.067 GPa. On the other hand, the analysis of the electronic properties shows that the material presents a semiconducting behavior, with a direct band gap of 2.40 eV and 2.26 eV for the tetragonal and cubic structures, respectively.