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Electrostriction coefficient of ferroelectric materials from ab initio
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We note that if constant volume is assumed in the process of measuring electrostriction coefficients, it can be shown that, for the tetragonal symmetry, . We did not use this constraint in structural relaxations since such an assumption is not suitable for all situations. For instance, for thin films grown on a substrate, the volume can indeed change with d applied in the out-of-plane direction.
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Electrostriction is an important material property that characterizes how strain changes with the development of polarization inside a material. We show that ab initio techniques developed in recent years can be exploited to compute and understand electrostriction of ferroelectric materials. Here, electrostriction coefficients of ferroelectric BaTiO3, PbTiO3, as well as dielectric BaZrO3, 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
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