| 立方(Ba0.5Sr0.5)TiO3高压诱导带隙变化的第一性原理研究 |
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| 引用本文： | 邓杨,王如志,徐利春,房慧,严辉.立方(Ba0.5Sr0.5)TiO3高压诱导带隙变化的第一性原理研究[J].物理学报,2011,60(11):117309-117309. |
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| 作者姓名： | 邓杨 王如志 徐利春 房慧 严辉 |
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| 作者单位： | 北京工业大学材料科学与工程学院薄膜实验室,北京 100124 |
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| 基金项目： | 国家自然科学基金(批准号:11074017)、北京市 "学术创新团队建设计划"项目(批准号:PHR201007101)、北京市科技新星计划(批准号:2008B10)、北京市自然科学基金(批准号:1102006)和教育部留学回国人员科研启动基金资助的课题. |
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| 摘 要： | 采用基于密度泛函理论(DFT)的第一性原理计算研究了 (Ba0.5Sr0.5)TiO3 (BST) 晶体在高压下的电子结构及能带变化行为. 研究结果发现,随着压强的增加,BST能带间隙先增加,在压强为55 GPa时达到最大值,然后减小,这些有趣的结果将有助于开发与设计新的BST铁电器件. 进一步地,通过电子态密度和密度分布图的研究分析可知:在低压区域(055 GPa),则是出现的离域现象占主导(电子的离域作用超过键态的作用),从而使带隙减小.
关键词：
钛酸锶钡
第一性原理
高压
能带间隙
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| 关 键 词： | 钛酸锶钡 第一性原理 高压 能带间隙 |
| 收稿时间： | 2010-12-20 |
Pressure induced band-gap changes in (Ba0.5Sr0.5)TiO3 (BST) from first-principles calculations |
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| Deng Yang,Wang Ru-Zhi,Xu Li-Chun,Fang Hui and Yan Hui.Pressure induced band-gap changes in (Ba0.5Sr0.5)TiO3 (BST) from first-principles calculations[J].Acta Physica Sinica,2011,60(11):117309-117309. |
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| Authors: | Deng Yang Wang Ru-Zhi Xu Li-Chun Fang Hui and Yan Hui |
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| Institution: | Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China;Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China;Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China;Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China;Laboratory of Thin Film Materials, College of Materials Science and Engineering, Beijing University of Technology, Beijing 100124, China |
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| Abstract: | The high-pressure behaviors of crystalline (Ba0.5Sr0.5)TiO3 (BST) are investigated, using the first-principles calculations based on the density functional theory. The results show that as pressure increases, the band gap of BST first increases and peaks at around 55 GPa, and then gradually decreases. The analysis of density of states shows that in the low-pressure region (0<P<55 GPa), the increase in band gap is due to the formation of anti-bonding states and bonding states in the conduction band and valence band, respectively. In the high-pressure region (P>55 GPa), the delocalization phenomenon in dominant due to the fact that the delocaligation action exceeds the force of bonding state and anti-bonding state, which results in the decrease of the band gap. |
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| Keywords: | (Ba0 5Sr0 5)TiO3 (BST) high-pressure first-principle band gap |
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