Electrostriction coefficient of ferroelectric materials from ab initio computation

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.

References in corpus (3)

• Pseudopotentials for high-throughput DFT calculations
• First-principles accurate total-energy surfaces for polar structural distortions of BaTiO3, PbTiO3, and SrTiO3: consequences to structural transition temperatures
• Effect of the surface polarization in polar perovskites studied from first principles

Cited by in corpus (4)

• Optimized methodology for the calculation of electrostriction from first-principles
• Generalized relation between electromechanical responses at fixed voltage and fixed electric field
• Divergent electrostriction at ferroelectric phase transitions: example of strain-induced ferroelectiricty in KTaO3
• Elastic amplification from negative capacitance