Temperature-dependent dielectric response of BaTiO3 from first principles

TL;DR

This study uses first-principles Monte Carlo simulations to analyze how the dielectric response of BaTiO3 varies with temperature, especially near its ferroelectric-paraelectric phase transition.

Contribution

It introduces a first-principles parametrized effective Hamiltonian approach to accurately model temperature-dependent dielectric properties of BaTiO3.

Findings

Dielectric constant peaks near phase transition temperature.

Transition from ferroelectric to paraelectric phase observed.

Effective Hamiltonian accurately predicts dielectric behavior.

Abstract

Monte Carlo simulations with an effective Hamiltonian parametrized from first principles are performed to study the dielectric response of BaTiO3 as a function of temperature, with particular emphasis on the behavior of the dielectric constant near the transition from the ferroelectric tetragonal phase to the paraelectric cubic phase.