Electrostriction coefficient of ferroelectric materials from ab initio computation

Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that $\mathit{\text{ab}}\mathit{\text{initio}}$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.