Research of the Mechanism of Ferroelectric Phase Transition in Perovskite: Empty Orbital Model
The empty orbital model in perovskite ATiO3-type (A=Mg, Ca, Sr and Ba) ferroelectrics with oxygen octahedra has been proposed. In this study, the impact of temperature on the bond energy of Ti-O has been discussed from the point of view of statistical thermodynamics, then the temperature dependence of equilibrium position of Ti ion has been calculated. The results show that because of the existence of empty orbital, with temperatrue decreasing the repulsion energy of Ti and O ions reduces and the Ti ion shift the equilibrium position in the cooling through the Curie temperature owing to Coulomb interaction. Ferroelectric phase transition in perovskite are successfully explained. Theoretical and experimental results for perovskite ATiO3-type ferroelectrics are compared and discussed.
C. Fang and L. Y. Chen, "Research of the Mechanism of Ferroelectric Phase Transition in Perovskite: Empty Orbital Model", Applied Mechanics and Materials, Vols. 130-134, pp. 2809-2812, 2012