Electronic structure and optical properties of plutonium dioxide from first-principles calculations  

作　　者：Jun Chen Da-qiao Meng Qiu-Yun Chen Wen-Hua Luo 

机构地区：[1]Science and Technology on Surface Physics and Chemistry Laboratory,Mianyang 621907,China

出　　处：《Rare Metals》2016年第8期643-648,共6页稀有金属（英文版）

基　　金：financially supported by the National Natural Science Foundation of China(No.91026016);the National Defense Science and Technology Key Laboratory Foundation(No.9140C660503120C66244);the Foundations for Cultivating Academic Leaders of Sichuan Province(No.SXS201301).

摘　　要：The electronic structure and optical properties of plutonium dioxide were calculated using the generalized gradient approximation with a Hubbard parameter U （GGA ＋ U） for considering the strong coulomb correlation between localized Pu of electrons based on the first-principles density functional theory. The calculated results show that PuO2 is a semiconductor material with the band gap of 1.8 eV, which is in good agreement with the corresponding experimental data. Furthermore, the dielectric function, reflectivity, refractive index, and extinction coefficient were calculated and analyzed using the Kramers-Kronig relationship for PuO2. The calculated results were compared with the experimental data from the published literature.The electronic structure and optical properties of plutonium dioxide were calculated using the generalized gradient approximation with a Hubbard parameter U （GGA ＋ U） for considering the strong coulomb correlation between localized Pu of electrons based on the first-principles density functional theory. The calculated results show that PuO2 is a semiconductor material with the band gap of 1.8 eV, which is in good agreement with the corresponding experimental data. Furthermore, the dielectric function, reflectivity, refractive index, and extinction coefficient were calculated and analyzed using the Kramers-Kronig relationship for PuO2. The calculated results were compared with the experimental data from the published literature.

关 键 词：PuO2 Generalized gradientapproximation ＋ U Electronic structure Optical properties 

分 类 号：O614.353[理学—无机化学]