Site selective 5f electronic correlations in β-uranium

doi:10.1088/1674-1056/ac76ad

中国物理B ›› 2023, Vol. 32 ›› Issue (1): 17101-017101.doi: 10.1088/1674-1056/ac76ad

Site selective 5f electronic correlations in β-uranium

Ruizhi Qiu(邱睿智)^1,†, Liuhua Xie(谢刘桦)^1,2, and Li Huang(黄理)^3,‡

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

收稿日期:2022-04-29 修回日期:2022-05-31 接受日期:2022-06-08 出版日期:2022-12-08 发布日期:2022-12-20
通讯作者: Ruizhi Qiu, Li Huang E-mail:qiuruizhi@caep.cn;huangli@caep.cn
基金资助:
This work was 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), and the Foundation of Science and Technology on Surface Physics and Chemistry Laboratory (Grant No. WDZC202101).

Site selective 5f electronic correlations in β-uranium

Ruizhi Qiu(邱睿智)^1,†, Liuhua Xie(谢刘桦)^1,2, and Li Huang(黄理)^3,‡

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

Received:2022-04-29 Revised:2022-05-31 Accepted:2022-06-08 Online:2022-12-08 Published:2022-12-20
Contact: Ruizhi Qiu, Li Huang E-mail:qiuruizhi@caep.cn;huangli@caep.cn
Supported by:
This work was 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), and the Foundation of Science and Technology on Surface Physics and Chemistry Laboratory (Grant No. WDZC202101).

摘要/Abstract

摘要： We investigate the electronic structure of $\beta$-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 in $\beta$-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 of $\beta$-uranium manifest site dependence. In addition, the complicate experimental structure of $\beta$-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

Abstract: We investigate the electronic structure of $\beta$-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 in $\beta$-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 of $\beta$-uranium manifest site dependence. In addition, the complicate experimental structure of $\beta$-uranium could be well reproduced within this theoretical framework.

Key words: uranium, low-symmetry crystal structure, 5f electronic correlation, site-selectivity, density-functional theory

中图分类号: (Electron density of states and band structure of crystalline solids)

71.20.-b

Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Site selective 5f electronic correlations in β-uranium[J]. 中国物理B, 2023, 32(1): 17101-017101.

Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Site selective 5f electronic correlations in β-uranium[J]. Chin. Phys. B, 2023, 32(1): 17101-017101.

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Site selective 5f electronic correlations in β-uranium

Site selective 5f electronic correlations in β-uranium

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