期刊
PHYSICAL REVIEW B
卷 88, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.174107
关键词
-
资金
- ONR [N00014-12-1-1035]
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.
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