Structural, Elastic and Thermal Properties of BaTiO₃

Extended Rigid Ion Model is developed and applied for the first time to study the structural, elastic and thermal properties of BaTiO₃ cubic perovskite material because of its advanced technological applications in microelectronics, substrates for superconducting materials and as non-linear optics detection devices. The dependency of lattice parameters, bulk moduli, heat capacities, Debye temperatures, volume expansion coefficients and the elastic constants on temperature is successfully predicted in the present study. The stability of BaTiO₃ is determined from the cohesive energy and the calculated values of cohesive energy show that BaTiO₃ is the stable compound. The results obtained in the present investigation are in good agreement with the corresponding available data.