ITP OpenIR  > 理论物理所2015年知识产出
Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations
Sui, PF; Dai, ZH; Zhang, XL; Zhao, YC; Dai, ZH (reprint author), Yantai Univ, Inst Optoelect Informat Technol, Computat Phys Lab, Yantai 264005, Peoples R China.
2015
发表期刊CHINESE PHYSICS LETTERS
卷号32期号:7页码:77101
文章类型Article
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.
学科领域Physics
资助者New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867] ; New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867] ; New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867] ; New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867]
DOIhttp://dx.doi.org/10.1088/0256-307X/32/7/077101
关键词[WOS]SPECTRA ; NICKEL ; ENERGY ; UO2
收录类别SCI
语种英语
资助者New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867] ; New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867] ; New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867] ; New Century Excellent Talents in University in Ministry of Education of China [NCET-09-0867]
WOS类目Physics, Multidisciplinary
引用统计
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/20943
专题理论物理所2015年知识产出
通讯作者Dai, ZH (reprint author), Yantai Univ, Inst Optoelect Informat Technol, Computat Phys Lab, Yantai 264005, Peoples R China.
推荐引用方式
GB/T 7714
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.
APA Sui, PF,Dai, ZH,Zhang, XL,Zhao, YC,&Dai, ZH .(2015).Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations.CHINESE PHYSICS LETTERS,32(7),77101.
MLA Sui, PF,et al."Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations".CHINESE PHYSICS LETTERS 32.7(2015):77101.
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