Predicting Dielectric Properties of Doped BaTiO3 Using First-Principles and Monte Carlo Simulations

We investigate the dielectric properties of homovalent (M4+)-doped Ba(Ti1−xMx)O3 compositions using a two-dimensional Ising-like network. The model is mainly based on the interaction of permanent and induced dipoles and allows us to simulate the collective behavior of atoms at finite temperatures. In contrast to previous publications, we also include first-principles calculations to model the local environment and interaction of the B-site atoms. Furthermore, in order to describe the corresponding physics more accurately, we introduce an additional degree of freedom for the polarization direction. Our simulations provide an insight into the formation of polar clusters, the evolution of spontaneous polarization at different concentrations of dopants, and the response to external fields. For the purpose of studying the dielectric properties, the model is used to calculate hysteresis curves and related quantities.