Strain effects on formation and migration energies of oxygen vacancy in perovskite ferroelectrics: A first-principles study
Strain effects on formation and migration energies of oxygen vacancy in perovskite ferroelectrics: A first-principles study
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应变对钙钛矿铁电体中氧空位的形成和迁移能的影响：第一性原理研究
DOI：
10.1063/1.4804941
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发表时间：
2013-05
影响因子：
3.2
通讯作者：
X. L. Zhong
中科院分区：
文献类型：
--
作者：
Q. Yang;J. X. Cao;Y. Ma;Y. C. Zhou;L. M. Jiang;X. L. Zhong
氧空位（VO）及其迁移和再分布被认为是导致铁电体退化的主要因素。因此，抑制VO的形成和迁移率对铁电材料的物理性能至关重要。本文采用第一性原理总能量计算方法研究了原型钙钛矿型BaTiO_3中VO的ab-双轴应变效应及其迁移过程。结果表明，在压缩应变作用下，两个对称不等价VO的形成能均有所提高。VO在Vc（VO沿沿着c轴）和Vab（VO位于ab平面）之间的迁移路径呈“S”形。Vc和Vab之间的VO迁移势垒被压应变增强，而被拉应变降低。这些结果表明，通过施加压应变可以有效地减轻由VO引起的铁电性退化及其迁移。
Oxygen vacancies (VO) 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 VO is quite crucial for the physical properties of ferroelectric materials. In this paper, the ab-biaxial strain effects on VO 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 VO are enhanced under compressive strain. VO migration path between Vc (VO is located along the c-axis) and Vab (VO is located in the ab-plane) shows an “S” shape. The VO migration barrier between Vc and Vab is enhanced by the compressive strain while lowered by the tensile strain. These results suggest that the ferroelectricity degradation induced by VO and their migration can be effectively mitigated by applying compressive strain.
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DOI：
10.1080/00150191003670374
发表时间：
2010-10
期刊：
Ferroelctrics
影响因子：
--
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