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arXiv:1307.0132cond-mat.mtrl-sci

First-principles theory and calculation of flexoelectricity

Jiawang Hong, David Vanderbilt

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Abstract

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.

arXiv comments
28 pages, 3 figures and 7 tables
Journal reference
Phys. Rev. B 88, 174107 (2013)
DOI
doi:10.1103/PhysRevB.88.174107
Subjects
cond-mat.mtrl-sciMaterials Science

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  1. Scientists find that ice generates electricity when bent 1 comment

    • The title made me think of piezoelectricity which isn't new and has many applications. However, it seems that it's a similar but different phenomenon called "flexoelectricity" which was discovered around 1964. It was also predicted before discovery. Bing Copilot helped me find…

      danielschreberView on HNParent context

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