Electromechanical behavior of BaTiO3 from first principles

TL;DR

This paper uses first-principles derived models and Monte Carlo simulations to investigate the electromechanical and phase transition behaviors of BaTiO3, including its piezoelectric response and domain transformations under electric fields.

Contribution

It introduces a first-principles parametrized effective Hamiltonian to simulate BaTiO3's electromechanical properties and phase behavior under electric fields.

Findings

Piezoelectric response varies with temperature in BaTiO3.

Electric fields induce phase transformations from rhombohedral to tetragonal domains.

Simulation results align with experimental observations.

Abstract

Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.