应变对四方相BaTiO3缺陷及极化的影响

doi:10.3724/SP.J.1077.2012.12047

无机材料学报 ›› 2012, Vol. 27 ›› Issue (11): 1169-1173.DOI: 10.3724/SP.J.1077.2012.12047 CSTR: 32189.14.SP.J.1077.2012.12047

应变对四方相BaTiO₃缺陷及极化的影响

张思^1,2, 马颖^1,2, 周益春^1,2

(湘潭大学 1. 材料与光电物理学院; 2. 低维材料及其应用技术教育部重点实验室, 湘潭 411105)

收稿日期:2012-01-16 修回日期:2012-03-29 出版日期:2012-11-20 网络出版日期:2012-10-25
作者简介:张思(1985–), 女, 硕士研究生. E-mail:zhangsi0825@163.com
基金资助:
国家自然科学基金(11172257); 国家自然科学基金重点项目(11032010)

Effects of Strain on Defects and Polarization in Tetragonal BaTiO₃

ZHANG Si^1,2, MA Ying^1,2, ZHOU Yi-Chun^1,2

(1. Faculty of Materials, Optoelectronics and Physics, Xiangtan University, Xiangtan 411105, China; 2. Key Laboratory of Low Dimensional Materials & Application Technology, Ministry of Education, Xiangtan 411105, China)

Received:2012-01-16 Revised:2012-03-29 Published:2012-11-20 Online:2012-10-25
About author:张思. E-mail:zhangsi0825@163.com
Supported by:
National Natural Science Foundation of China (11172257); State Key Program of National Natural Science of China (11032010)

摘要/Abstract

摘要： 采用第一性原理方法, 模拟了应变对四方相BaTiO₃(BTO)空位形成能的影响, 并计算了应变和双空位共同作用下BaTiO₃体系的极化. 计算结果表明, 应变改变了空位形成能, 且在–3%到3%的应变范围内, 氧空位的形成能逐渐减小, 亦即压应变抑制了氧空位的形成, 这与Ti–O键的变化有关. 此外压应变在改变双空位形成能的同时, 增大了体系的极化和极化偏移, 对于1A和2A组合的双空位即使在–3%的应变下其极化偏移也只有1 μC/cm²和0.3 μC/cm², 而极化偏移是印记效应的表现, 因此应变对印记效应的影响很小, 可以忽略.

关键词: 应变, 缺陷, 极化, 第一性原理, 印记效应

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

中图分类号:

TM22

张思, 马颖, 周益春. 应变对四方相BaTiO₃缺陷及极化的影响[J]. 无机材料学报, 2012, 27(11): 1169-1173.

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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应变对四方相BaTiO₃缺陷及极化的影响

Effects of Strain on Defects and Polarization in Tetragonal BaTiO₃

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