Journal
JOURNAL OF APPLIED PHYSICS
Volume 113, Issue 18, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4804941
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Funding
- Fundamental Research Funds for the Central Universities of China [2012ZM0010]
- National Natural Science Foundation of China [11204087]
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Oxygen vacancies (V-O) and their migration and redistribution are believed to be the dominant factors resulting in the degradation of ferroelectrics. Thus, suppressing the formation and mobility of V-O is quite crucial for the physical properties of ferroelectric materials. In this paper, the ab-biaxial strain effects on V-O and their migration process in prototype perovskite ferroelectric BaTiO3 were studied by first principles total energy calculation. It is found that the formation energies for the two symmetrically inequivalent V-O are enhanced under compressive strain. V-O migration path between V-c (V-O is located along the c-axis) and V-ab (V-O is located in the ab-plane) shows an S shape. The V-O migration barrier between V-c and V-ab is enhanced by the compressive strain while lowered by the tensile strain. These results suggest that the ferroelectricity degradation induced by V-O and their migration can be effectively mitigated by applying compressive strain. (C) 2013 AIP Publishing LLC.
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