First-principles theory of frozen-ion flexoelectricity

Jiawang Hong*, David Vanderbilt

*此作品的通讯作者

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摘要

We demonstrate that the frozen-ion contribution to the flexoelectric coefficient is given solely in terms of the sum of third moments of the charge-density distortions induced by atomic displacements, even for ferroelectric or piezoelectric materials. We introduce several practical supercell-based methods for calculating these coefficients from first principles, and demonstrate them by computing the coefficients for C, Si, MgO, NaCl, SrTiO3, BaTiO3, and PbTiO3. Three important subtleties associated with pseudopotentials, the treatment of surfaces, and the calculation of transverse components are also discussed.

源语言英语
文章编号180101
期刊Physical Review B - Condensed Matter and Materials Physics
84
18
DOI
出版状态已出版 - 7 11月 2011
已对外发布

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Hong, J., & Vanderbilt, D. (2011). First-principles theory of frozen-ion flexoelectricity. Physical Review B - Condensed Matter and Materials Physics, 84(18), 文章 180101. https://doi.org/10.1103/PhysRevB.84.180101