Site selective 5f electronic correlations inβ-uranium  

作　　者：邱睿智 谢刘桦 黄理 Ruizhi Qiu;Liuhua Xie;Li Huang(Institute of Materials,China Academy of Engineering Physics,Mianyang 621907,China;School of Physical Science and Technology,Southwest University,Chongqing 400715,China;Science and Technology on Surface Physics and Chemistry Laboratory,Mianyang 621908,China)

机构地区：[1]Institute of Materials,China Academy of Engineering Physics,Mianyang 621907,China [2]School of Physical Science and Technology,Southwest University,Chongqing 400715,China [3]Science and Technology on Surface Physics and Chemistry Laboratory,Mianyang 621908,China

出　　处：《Chinese Physics B》2023年第1期421-426,共6页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos.22176181,11874329,11934020,and U1930121);the Foundation of the President of China Academy of Engineering Physics (Grant No.YZJJZQ2022011);the Foundation of Science and Technology on Surface Physics and Chemistry Laboratory (Grant No.WDZC202101)。

摘　　要：We investigate the electronic structure ofβ-uranium,which has five nonequivalent atomic sites in its unit cell,by means of the density functional theory plus Hubbard-U correction with U from linear response calculation.It is found that the 5f electronic correlations inβ-uranium are moderate.More interestingly,their strengths are site selective,depending on the local atomic environment of the present uranium atom.As a consequence,the occupation matrices and partial 5f density of states ofβ-uranium manifest site dependence.In addition,the complicate experimental structure ofβ-uranium could be well reproduced within this theoretical framework.

关 键 词：URANIUM low-symmetry crystal structure 5f electronic correlation SITE-SELECTIVITY density-functional theory 

分 类 号：O614.62[理学—无机化学]