Abstract : Perovskite oxides (chemical formula ABO3) are of considerable interest ow- ing to their potential technological applications. Depending on the type and concentration of ions “A” and “B” they can display a variety ferroic orderings, such as ferroelectricity, ferromagnetism, ferro-elasticity, and in some cases a combination of two or even more of these. An accurate prediction and comparison of the properties of these materials with experiments require simulations at finite temperatures. A computational approach based on microscopic effective Hamiltonian makes these studies possible. The parameters in the effective Hamiltonian are determined from the first-principles calculations and used in the framework of Molecular Dynamics and/or Monte Carlo simulations.
n the first half of seminar I will cover the basics related to computational methods, properties, and technological importance of perovskites. In the remaining half, however, I will share some of our recent results for ferroelectric PbTiO3, anti-ferroelectric PbZrO3, and multi-ferroic BiFeO3 .