Effects of Strain on Defects and Polarization in Tetragonal BaTiO3

doi:10.3724/SP.J.1077.2012.12047

Abstract

Abstract: The first-principle methods are used to calculate the effects of in-plane strain on the formation energies of neutral vacancies. It is shown that the formation energies of neutral O vacancy increase with compressive strain, while decrease for tensile strain. In other words, the O vacancy can be suppressed by compressive strain, which is contributed to the variation of the Ti–O bond. The formation energies of Ba–O divacancies and polarization of the tetragonal BaTiO₃are studied under different strain conditions. The strain changes the formation energies of Ba–O divacancies and the polarization of the systems containing Ba-O divacancies. More over, the results show that the polarization offset increases gradually when the strain changes from tensile to compressive strain. In other words the polarization imprint of BaTiO₃ increase under compressive strain, but the changes are slight and negligible.

Key words: strain, defect, polarization, first-principles, imprint effect

CLC Number:

TM22

ZHANG Si, MA Ying, ZHOU Yi-Chun. Effects of Strain on Defects and Polarization in Tetragonal BaTiO₃[J]. Journal of Inorganic Materials, 2012, 27(11): 1169-1173.

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Effects of Strain on Defects and Polarization in Tetragonal BaTiO₃

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