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

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	Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations
	Sui, PF; Dai, ZH; Zhang, XL; Zhao, YC
刊名	CHINESE PHYSICS LETTERS
	2015
卷号	32 期号:7 页码:77101
通讯作者	Dai, ZH (reprint author), Yantai Univ, Inst Optoelect Informat Technol, Computat Phys Lab, Yantai 264005, Peoples R China.
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.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
关键词[WOS]	SPECTRA ; NICKEL ; ENERGY ; UO2
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/20943]
专题	理论物理研究所_理论物理所1978-2010年知识产出
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.(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.