First-principles theory and calculation of flexoelectricity

Article

关键词: BARIUM STRONTIUM-TITANATE;    LEAD-ZIRCONATE-TITANATE;    TEMPERATURE-DEPENDENCE;    ELECTRIC POLARIZATION;    DIELECTRIC-CONSTANTS;    BOUNDARY-CONDITIONS;    SINGLE-CRYSTAL;    DEFORMATION;    PRESSURE;    BEHAVIOR;   

DOI  :  10.1103/PhysRevB.88.174107

来源: SCIE

【 摘 要 】

We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including electronic and lattice contributions. We introduce practical supercell-based methods for calculating the flexoelectric coefficients from first principles, and demonstrate them by computing the coefficients for a variety of cubic insulating materials including C, Si, MgO, NaCl, CsCl, BaZrO3, BaTiO3, PbTiO3, and SrTiO3.

【 授权许可】

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