| 四方相BaTiO3缺陷性质的第一性原理计算 |
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| 引用本文： | 刘柏年,马颖,周益春.四方相BaTiO3缺陷性质的第一性原理计算[J].物理学报,2010,59(5):3377-3383. |
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| 作者姓名： | 刘柏年 马颖 周益春 |
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| 作者单位： | 湘潭大学材料与光电物理学院,湘潭 411105；低维材料及其应用技术教育部重点实验室，湘潭 411105 |
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| 基金项目： | 国家自然科学基金（批准号：10702059）,教育部博士点新教师基金（批准号：20070530009）,教育部留学回国人员科研启动基金（批准号：2008890）和国家博士后科学基金（批准号：20090451102）资助的课题. |
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| 摘 要： | 采用基于密度泛函理论的第一性原理方法，研究了BaTiO3在四方相下的各种缺陷性质.计算结果表明，在富氧环境下，钛的中性氧空位、分肖特基缺陷2V3-Ti+3V2+O形成能分别为最低；而当体系处在还原环境下时，氧空位逐渐成为主要缺陷，其形成能最低.由于四方相下存在较强的Ti—O键共价杂化，四方相下全肖特基缺陷V2-Ba关键词：
缺陷
第一性原理
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| 关 键 词： | 缺陷 第一性原理 BaTiO3 |
| 收稿时间： | 7/6/2009 12:00:00 AM |
First-principles study of defect properties in tetragonal BaTiO3 |
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| Liu Bai-Nian,Ma Ying,Zhou Yi-Chun.First-principles study of defect properties in tetragonal BaTiO3[J].Acta Physica Sinica,2010,59(5):3377-3383. |
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| Authors: | Liu Bai-Nian Ma Ying Zhou Yi-Chun |
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| Abstract: | Based on density functional first principles method, the defect properties in tetragonal BaTiO3 have been studied. The results showed that the formation energies of neutral Ti vacancy and partial Schottky defect 2V3-Ti+3V2+Oare the lowest under oxygen-rich condition; while under reducing condition oxygen vacancy becomes the primary defect. The calculated full Schottky formation energy is higher than that obtained in the cubic phase, which may be the result of the strong hybridization between the Ti-O bonds. The hybridization is also responsible for the Frenkel formation energy of Ti. The defect-interactions are important when dealing with Schottky defects. |
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| Keywords: | defect first-principles BaTiO3 |
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