First-principles theory and calculation of flexoelectricity

By Jia-wang Hong, D. Vanderbilt. 2013

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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 a 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.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/5f7bb6d51cc6e15db67ac85081c6056072ffcd78