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氧化钒晶体的半导体至金属相变的理论研究
引用本文:宋婷婷,何捷,林理彬,陈军.氧化钒晶体的半导体至金属相变的理论研究[J].物理学报,2010,59(9):6480-6486.
作者姓名:宋婷婷  何捷  林理彬  陈军
作者单位:(1)北京应用物理与计算数学研究所,北京 100088; (2)四川大学物理系,辐射物理及技术教育部重点实验室,成都 610064; (3)西华师范大学,物理与电子信息学院,南充 637002;四川大学物理系,辐射物理及技术教育部重点实验室,成都 610064;北京应用物理与计算数学研究所,北京 100088
基金项目:国家自然科学基金(批准号: 10875083, 10774017和10475058), 中国工程物理研究院发展基金(批准号: 2007B09002), 国防科技实验室基金(批准号: 9140C6904020807)和西华师范大学2008年度科研启动基金(批准号: 08B062)资助的课题.
摘    要:本文利用第一性原理方法研究了金红石相和单斜相VO2晶体的电子结构和热力学性质.在计算中采用局域密度近似结合Hubbard U模型(LDA+U)描述电子的局域强关联效应,同时也利用微扰密度泛函方法计算了两种相结构的声子谱.计算结果表明V原子3d电子轨道中x2-y2轨道能级分裂决定了VO2晶体在不同相结构下的金属和绝缘体特性.零温状态方程计算揭示了在68 GPa时可以发生从单斜结构 关键词: 2')" href="#">VO2 相变 第一性原理

关 键 词:VO2  相变  第一性原理
收稿时间:2008-04-24

The theoretical study of metal-insulator transition of VO2
Song Ting-Ting,He Jie,Lin Li-Bin,Chen Jun.The theoretical study of metal-insulator transition of VO2[J].Acta Physica Sinica,2010,59(9):6480-6486.
Authors:Song Ting-Ting  He Jie  Lin Li-Bin  Chen Jun
Institution:Department of Physics and Electronic Information, China West Normal University, Nanchong 637002, China;Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China;Instit;Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China;Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064, China;Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
Abstract:The first principle methods have been used to investigate the electronic structure and thermal property of VO2 in rutile or monoclinic phase. The strong electronic correlation of V(3d) was described by the local density plus Hubbard U approximation, and the phonon density of states of the two phases were calculated by using perturbation density function theory. Our calculated results showed that the energy level of x2-y2 orbital of V(3d) exhibits an separation in the electronic density of stats when VO2 transfer from metallic states to insulator state. The calculated equation of states of VO2 at zero temperature discovered a pressure-induced M—I phase transition at 68 GPa. The pressure-induced M—I phase transition can be due to the strong correlation between V(3d, 3s) and O(2p) orbital. Furthermore, based on the Gibbs free energy, we found that the temperature-induced phase transition is at 375 K. This is in agreement with the experimental result.
Keywords:VO2  phase transition  first principle method
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