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题名: Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations
作者: Sui, PF;  Dai, ZH;  Zhang, XL;  Zhao, YC
刊名: CHINESE PHYSICS LETTERS
出版日期: 2015
卷号: 32, 期号:7, 页码:77101
学科分类: Physics
DOI: http://dx.doi.org/10.1088/0256-307X/32/7/077101
通讯作者: Dai, ZH (reprint author), Yantai Univ, Inst Optoelect Informat Technol, Computat Phys Lab, Yantai 264005, Peoples R China.
文章类型: Article
英文摘要: We report a study of the electronic structure and optical properties of uranium dioxide (UO2) based on the ab-initio density-functional theory and using the generalized gradient approximation. To correctly describe the strong correlation between 5f electrons of a uranium atom, we employ the on-site Hubbard U correction term and optimize the correlation parameter of the bulk uranium dioxide. Then we give the structural and electronic properties of the ground state of uranium dioxide. Based on the accurate electronic structure, we calculate the complex dielectric function of UO2 and the related optical properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.
类目[WOS]: Physics, Multidisciplinary
关键词[WOS]: SPECTRA ;  NICKEL ;  ENERGY ;  UO2
收录类别: SCI
项目资助者: New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867]
语种: 英语
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/20943
Appears in Collections:理论物理所2015年知识产出_期刊论文

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Recommended Citation:
Sui, PF,Dai, ZH,Zhang, XL,et al. Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations[J]. CHINESE PHYSICS LETTERS,2015,32(7):77101.
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