| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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.
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Received: 29 April 2022
Revised: 31 May 2022
Accepted manuscript online: 08 June 2022
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PACS:
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: 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). |
Corresponding Authors:
Ruizhi Qiu, Li Huang
E-mail: qiuruizhi@caep.cn;huangli@caep.cn
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Cite this article:
Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理) Site selective 5f electronic correlations in β-uranium 2023 Chin. Phys. B 32 017101
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[1] Moore K T and van der Laan G 2009 Rev. Mod. Phys. 81 235
[2] Zachariasen W H and Ellinger F H 1963 Acta Crystall. 16 777
[3] Zachariasen W H and Ellinger F H 1963 Acta Crystall. 16 369
[4] Lawson A C, Olsen C E, Richardson Jnr J W, Mueller M H and Lander G H 1988 Acta Crystall. B 44 89
[5] Söderlind P, Eriksson O, Johansson B, Wills J M and Boring A M 1995 Nature 374 524
[6] Zhu J X, Albers R C, Haule K, Kotliar G and Wills J M 2013 Nat. Commun. 4 2644
[7] Kotliar G, Savrasov S Y, Haule K, Oudovenko V S, Parcollet O and Marianetti C A 2006 Rev. Mod. Phys. 78 865
[8] Brito W H and Kotliar G 2019 Phys. Rev. B 99 125113
[9] Amadon B 2016 Phys. Rev. B 94 115148
[10] Qiu R, Ao B and Huang L 2020 Comput. Mater. Sci. 171 109270
[11] Donohue J and Einspahr H 1971 Acta Crystall. B 27 1740
[12] Li J, Ren Q, Lu C, Lu L, Dai Y and Liu B 2012 J. Alloys Compd. 516 139
[13] Beeler B, Deo C, Baskes M and Okuniewski M 2013 J. Nucl. Mater. 433 143
[14] Zhang H J, Li S N, Zheng J J, Li W D and Wang B T 2017 Chin. Phys. B 26 066104
[15] Cococcioni M and de Gironcoli S 2005 Phys. Rev. B 71 035105
[16] Huang L and Lu H 2019 Phys. Rev. B 99 045109
[17] Huang L and Lu H 2020 Phys. Rev. B 101 125123
[18] Liechtenstein A I, Anisimov V I and Zaanen J 1995 Phys. Rev. B 52 R5467
[19] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[20] Savrasov S Y and Kotliar G 2000 Phys. Rev. Lett. 84 3670
[21] Shick A B, Drchal V and Havela L 2005 Europhys. Lett. 69 588
[22] Shick A, Havela L, Kolorenč J, Drchal V, Gouder T and Oppeneer P M 2006 Phys. Rev. B 73 104415
[23] Dorado B, Freyss M, Amadon B, Bertolus M, Jomard G and Garcia P 2013 J. Phys.: Condens. Matter 25 333201
[24] Amadon B and Dorado B 2018 J. Phys.: Condens. Matter 30 405603
[25] Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[26] Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[27] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[28] Blöchl P E 1994 Phys. Rev. B 50 17953
[29] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[30] Meredig B, Thompson A, Hansen H A, Wolverton C and van de Walle A 2010 Phys. Rev. B 82 195128
[31] Qiu R, Xie L and Huang L 2021 arXiv:2104.12440 [cond-mat.str-el]
[32] Villars P 1997 Pearson's Handbook of Crystallographic Data for Intermediate Phases (Cleveland: American Society of Metals)
[33] Roof R B, Haire R G, Schiferl D, Schwalbe L A, Kmetko E A and Smith J L 1980 Science 207 1353
[34] Heathman S, Haire R G, Le Bihan T, Lindbaum A, Idiri M, Normile P, Li S, Ahuja R, Johansson B and Lander G H 2005 Science 309 110
[35] Huang L, Chen R and Lu H 2020 Phys. Rev. B 101 195123
[36] Heathman S, Le Bihan T, Yagoubi S, Johansson B and Ahuja R 2013 Phys. Rev. B 87 214111 |
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