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 |
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文章编号 | 180101 |
期刊 | Physical Review B - Condensed Matter and Materials Physics |
卷 | 84 |
期 | 18 |
DOI | |
出版状态 | 已出版 - 7 11月 2011 |
已对外发布 | 是 |
指纹
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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