Electrostriction coefficient of ferroelectric materials from ab initio computation

TL;DR

This paper demonstrates how recent ab initio computational techniques can accurately determine electrostriction coefficients in ferroelectric materials, providing insights into their microscopic mechanisms and differences from experimental data.

Contribution

It applies ab initio methods to compute electrostriction coefficients of specific ferroelectric materials and analyzes the microscopic origins of electrostriction.

Findings

Electrostriction coefficients for BaTiO₃ and PbTiO₃ were successfully calculated.

Differences between experimental and computational results are discussed.

Ion displacement patterns correlate with electrostriction properties.

Abstract

Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that \textit{ab initio }techniques developed in recent years can be exploited to compute and understand electrostriction of ferroelectric materials. Here, electrostriction coefficients of ferroelectric BaTiO$_{3}$, PbTiO$_{3}$, as well as dielectric BaZrO$_{3}$, are obtained and analyzed. Possible causes of the difference between experimental and numerical results are discussed. We also identified that relative displacements between certain ions at a given polarization could be a good indicator of a material's electrostriction property.