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.
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)
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)。