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

• 作 者: 隋鹏飞 戴振宏 张晓玲 赵银昌
• 机 构: Computational Physics Laboratory,Institute Opto-Electronic Information Technology,Yantai University,
• 出 处: Chinese Physics Letters
• 发表日期: 2015年07期
• 关键词: uranium extinction Hubbard reflectivity dielectric dioxide correction correctly

We report a study of the electronic structure and optical properties of uranium dioxide(UO_2) 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 UO_2 and the related optical properties,such as reflectivity,refractive index,extinction index,energy loss spectra,and absorption coefficient.

We report a study of the electronic structure and optical properties of uranium dioxide (UO_2) 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. Ten 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 UO 2 and the related optical properties, such as reflectivity, refractive index, extinction index, energy loss spectra, and absorption coefficient.