Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations

doi:http://dx.doi.org/10.1088/0256-307X/32/7/077101

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	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] ; 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]
DOI	http://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] ; 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SCI论文
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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