Defect-mediated lattice relaxation and domain stability in ferroelectric oxides

Anna V. Kimmel; Paul M. Weaver; Markys G. Cain; Peter V. Sushko

doi:10.1103/PhysRevLett.109.117601

Defect-mediated lattice relaxation and domain stability in ferroelectric oxides

Anna V. Kimmel, Paul M. Weaver, Markys G. Cain, Peter V. Sushko

Research output: Contribution to journal › Article › peer-review

Abstract

The effects of the lattice strain induced by neutral oxygen vacancies in ferroelectric tetragonal BaTiO ₃ and KNbO ₃ are investigated using ab initio simulations. We propose that an oxygen vacancy can transform from its metastable equatorial configuration to the stable axial configuration via either diffusion or rotation of the polar axis near the vacancy site by 90°. The latter mechanism, predicted to dominate in materials with slow oxygen vacancy diffusion and low formation energy of 90° domain walls, can stimulate the formation of domains with their polar axes pinned by the vacancies.

Original language	English
Article number	117601
Journal	Physical Review Letters
Volume	109
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevLett.109.117601
Publication status	Published - 10 Sep 2012
Externally published	Yes

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10.1103/PhysRevLett.109.117601

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abstract = "The effects of the lattice strain induced by neutral oxygen vacancies in ferroelectric tetragonal BaTiO 3 and KNbO 3 are investigated using ab initio simulations. We propose that an oxygen vacancy can transform from its metastable equatorial configuration to the stable axial configuration via either diffusion or rotation of the polar axis near the vacancy site by 90°. The latter mechanism, predicted to dominate in materials with slow oxygen vacancy diffusion and low formation energy of 90° domain walls, can stimulate the formation of domains with their polar axes pinned by the vacancies.",

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AB - The effects of the lattice strain induced by neutral oxygen vacancies in ferroelectric tetragonal BaTiO 3 and KNbO 3 are investigated using ab initio simulations. We propose that an oxygen vacancy can transform from its metastable equatorial configuration to the stable axial configuration via either diffusion or rotation of the polar axis near the vacancy site by 90°. The latter mechanism, predicted to dominate in materials with slow oxygen vacancy diffusion and low formation energy of 90° domain walls, can stimulate the formation of domains with their polar axes pinned by the vacancies.

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Defect-mediated lattice relaxation and domain stability in ferroelectric oxides

Abstract

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