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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	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.
	Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations
发表期刊	CHINESE PHYSICS LETTERS
语种	英语
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.
	2015
卷号	32 期号:7 页码:77101
学科领域	Physics
DOI	http://dx.doi.org/10.1088/0256-307X/32/7/077101
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] ; 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]
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	理论物理所科研产出_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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Electronic Structure（944KB）	期刊论文	出版稿	开放获取	CC BY-NC-SA	请求全文