Electronic Structure and Optical Properties in Uranium Dioxide: the First Principle Calculations
文献类型：期刊论文
| 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 |
| 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 |
| 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. |
入库方式： OAI收割
来源：理论物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。