Magnetic ground state of plutonium dioxide: DFT+U calculations

doi:10.1088/1674-1056/ac9e96

中国物理B ›› 2023, Vol. 32 ›› Issue (2): 27103-027103.doi: 10.1088/1674-1056/ac9e96

Magnetic ground state of plutonium dioxide: DFT+U calculations

Yue-Fei Hou(侯跃飞)¹, Wei Jiang(江伟)¹, Shu-Jing Li(李淑静)², Zhen-Guo Fu(付振国)¹, and Ping Zhang(张平)^1,3,†

1 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
2 Beijing University of Chemical Technology, Beijing 100029, China;
3 School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China

收稿日期:2022-08-23 修回日期:2022-10-28 接受日期:2022-10-31 出版日期:2023-01-10 发布日期:2023-02-07
通讯作者: Ping Zhang E-mail:zhang_ping@iapcm.ac.cn
基金资助:
Project supported by National Natural Science Foundation of China, (Grant No. 12104034).

Magnetic ground state of plutonium dioxide: DFT+U calculations

Yue-Fei Hou(侯跃飞)¹, Wei Jiang(江伟)¹, Shu-Jing Li(李淑静)², Zhen-Guo Fu(付振国)¹, and Ping Zhang(张平)^1,3,†

1 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
2 Beijing University of Chemical Technology, Beijing 100029, China;
3 School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China

Received:2022-08-23 Revised:2022-10-28 Accepted:2022-10-31 Online:2023-01-10 Published:2023-02-07
Contact: Ping Zhang E-mail:zhang_ping@iapcm.ac.cn
Supported by:
Project supported by National Natural Science Foundation of China, (Grant No. 12104034).

1. 附件.pdf(736KB)

摘要/Abstract

摘要： The magnetic states of the strongly correlated system plutonium dioxide (PuO$_{2}$) are studied based on the density functional theory (DFT) plus Hubbard $U$ (DFT$ + U$) method with spin-orbit coupling (SOC) included. A series of typical magnetic structures including the multiple-$k$ types are simulated and compared in the aspect of atomic structure and total energy. We test LDA, PBE, and SCAN exchange-correlation functionals on PuO$_{2}$ and a longitudinal $3k$ antiferromagnetic (AFM) ground state is theoretically determined. This magnetic structure has been identified to be the most stable one by the former computational work using the hybrid functional. Our DFT$ + U$$ + $SOC calculations for the longitudinal $3k$ AFM ground state suggest a direct gap which is in good agreement with the experimental value. In addition, a genetic algorithm is employed and proved to be effective in predicting magnetic ground state of PuO$_{2}$. Finally, a comparison between the results of two extensively used DFT$ + U$ approaches to this system is made.

关键词: strongly correlated system, magnetic ground state, noncollinear, MagGene

Abstract: The magnetic states of the strongly correlated system plutonium dioxide (PuO$_{2}$) are studied based on the density functional theory (DFT) plus Hubbard $U$ (DFT$ + U$) method with spin-orbit coupling (SOC) included. A series of typical magnetic structures including the multiple-$k$ types are simulated and compared in the aspect of atomic structure and total energy. We test LDA, PBE, and SCAN exchange-correlation functionals on PuO$_{2}$ and a longitudinal $3k$ antiferromagnetic (AFM) ground state is theoretically determined. This magnetic structure has been identified to be the most stable one by the former computational work using the hybrid functional. Our DFT$ + U$$ + $SOC calculations for the longitudinal $3k$ AFM ground state suggest a direct gap which is in good agreement with the experimental value. In addition, a genetic algorithm is employed and proved to be effective in predicting magnetic ground state of PuO$_{2}$. Finally, a comparison between the results of two extensively used DFT$ + U$ approaches to this system is made.

Key words: strongly correlated system, magnetic ground state, noncollinear, MagGene

中图分类号: (Strongly correlated electron systems; heavy fermions)

71.27.+a

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 75.10.Dg (Crystal-field theory and spin Hamiltonians)

Yue-Fei Hou(侯跃飞), Wei Jiang(江伟), Shu-Jing Li(李淑静), Zhen-Guo Fu(付振国), and Ping Zhang(张平). Magnetic ground state of plutonium dioxide: DFT+U calculations[J]. 中国物理B, 2023, 32(2): 27103-027103.

Yue-Fei Hou(侯跃飞), Wei Jiang(江伟), Shu-Jing Li(李淑静), Zhen-Guo Fu(付振国), and Ping Zhang(张平). Magnetic ground state of plutonium dioxide: DFT+U calculations[J]. Chin. Phys. B, 2023, 32(2): 27103-027103.

参考文献

[1] Haschke J M, Allen T H and Morales L A 2000 Science 287 285
[2] Santini P, Lémanski R and Erdös P 1999 Adv. Phys. 48 537
[3] Faber J and Lander G H 1976 Phys. Rev. B 14 1151
[4] Desgranges L, Ma Y, Garcia P, Baldinozzi G, Simeone D and Fischer H E 2017 Inorg. Chem. 56 321
[5] Blackburn E, Caciuffo R, Magnani N, Santini P, Brown P J, Enderle M and Lander G H 2005 Phys. Rev. B 72 184411
[6] Wilkins S B, Paixão J A, Caciuffo R, Javorsky P, Wastin F, Rebizant J, Detlefs C, Bernhoeft N, Santini P and Lander G H 2004 Phys. Rev. B 70 214402
[7] Tokunaga Y, Homma Y, Kambe S, Aoki D, Sakai H, Yamamoto E, Nakamura A, Shiokawa Y, Walstedt R E and Yasuoka H 2005 Phys. Rev. Lett. 94 137209
[8] Santini P, Carretta S, Magnani N, Amoretti G and Caciuffo R 2006 Phys. Rev. Lett. 97 207203
[9] Tokunaga Y, Aoki D, Homma Y, Kambe S, Sakai H, Ikeda S, Fujimoto T, Walstedt R E, Yasuoka H, Yamamoto E, Nakamura A and Shiokawa Y 2006 Phys. Rev. Lett. 97 257601
[10] Arrott A and Goldman J E 1957 Phys. Rev. 108 948
[11] Ross J W and Lam D J 1967 J. Appl. Phys. 38 1451
[12] Raphael G and Lallement R 1968 Solid State Commun. 6 383
[13] Yasuoka H, Koutroulakis G, Chudo H, Richmond S, Veirs D K, Smith A I, Bauer E D, Thompson J D, Jarvinen G D and Clark D L 2012 Science 33 6083
[14] Tokunaga Y, Sakai H, Fujimoto T, Kambe S, Walstedt R E, Ikushima K, Yasuoka H, Aoki D, Homma Y, Haga Y, Matsuda T D, Ikeda S, Yamamoto E, Nakamura A, Shiokawa Y, Nakajima K, Arai Y and Onuki Y 2007 J. Alloys Compd. 444-445 241
[15] Martel L, Magnani N, Vigier J F, Boshoven J, Selfslag C, Farnan I, Griveau J C, Somers J and Fanghanel T 2014 Inorg. Chem. 53 6928
[16] Kern S, Robinson R A, Nakotte H, Lander G H, Cort B, Watson P and Vigil F A 1999 Phys. Rev. B 59 104
[17] Colarieti-Tosti M, Eriksson O, Nordström L, Wills J and Brooks M S S 2002 Phys. Rev. B 65 195102
[18] Shick A B, Koloren J, Havela L, Gouder T and Caciuffo R 2014 Phys. Rev. B 89 041109
[19] Gendron F and Autschbach J 2017 J. Phys. Chem. Lett. 8 673
[20] Pegg J T, Shields A E, Storr M T, Wills A S, Scanlon D O and de Leeuw N H 2019 Phys. Chem. Chem. Phys. 20 20943
[21] Noe M and Fuger J 1974 Inorg. Nucl. Chem. Lett. 10 7
[22] Ansoborlo E, Prat O, Moisy P, Auwer C D, Guilbaud P, Carriere M, Gouget B, Duffield J, Doizi D, Vercouter T, Moulin C and Moulin V 2006 Biochimie 88 1605
[23] Tokunaga Y, Sakai H, Fujimoto T, Kambe S, Walstedt R E, Ikushima K, Yasuoka H, Aoki D, Homma Y, Haga Y, Matsuda T D, Ikeda S, Yamamoto E, Nakamura A, Shiokawa Y, Nakajima K, Arai Y and Ōnuki Y 2007 J. Alloys Compd. 444-445 241
[24] Zhang P, Wang B T and Zhao X G 2010 Phys. Rev. B 82 144110
[25] Prodan I D and Scuseria G E 2005 J. Chem. Phys. 123 014703
[26] Sun B, Zhang P and Zhao X G 2008 J. Chem. Phys. 128 084705
[27] Jomard G, Amadon B, Bottin F and Torrent M 2008 Phys. Fev. B 78 075125
[28] Jollet F, Jomard G and Amadon B 2009 Phys. Rev. B 80 235109
[29] Shi H L, Chu M F and Zhang P 2010 J. Nucl. Mater. 400 151
[30] Wang B T, Zheng J J, Qu X, Li W D and Zhang P 2015 J. Alloys Compd. 628 267
[31] Minamoto S, Kato M, Konashi K and Kawazoe Y 2009 J. Nucl. Mater. 385 18
[32] Sun B, Liu H F, Song H F, Zhang G C, Zheng H, Zhao X G and Zhang P 2012 J. Nucl. Mater. 426 139
[33] Moten S A, Atta-Fynn R, Ray A K and Huda M N 2016 J. Nucl. Mater. 468 37
[34] Jomard G and Bottin F 2011 Phys. Rev. B 84 195469
[35] Nakamura H, Machida M and Kato M 2010 Phys. Rev. B 82 155131
[36] Suzuki M T, Magnani N and Oppeneer P M 2013 Phys. Rev. B 88 195146
[37] Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
[38] Perdew J P, Burke K and Wang Y 1996 Phys. Rev. B 54 16533
[39] Sun J W, Ruzsinszky A and Perdew J P 2015 Phys. Rev. Lett. 115 036402
[40] Perdew J P, Ruzsinszky A, Tao J, Staroverov V N, Scuseria G E and Csonka G I 2005 J. Chem. Phys. 123 062201
[41] Kresse G and Furthmuller J 1996 Phys. Rev. B 54 11169
[42] Blöchl P E 1994 Phys. Rev. B 50 17953
[43] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[44] Blöchl P E, Först C J and Schimpl J B 2003 Bull. Mater. Sci. 26 33
[45] Morée J B, Outerovitch R and Amadon B 2021 Phys. Rev. B 103 045113
[46] Liechtenstein A I, Anisimov V V and Zaanen J 1995 Phys. Rev. B 52 R5467
[47] Neilson W D, Pegg J T, Steele H and Murphy S T 2021 Phys. Chem. Chem. Phys. 23 4544
[48] Jansen H J F 1999 Phys. Rev. B 59 4699
[49] Zheng F W and Zhang P 2021 Compt. Phys. Commun. 259 107659
[50] Setyawan W, Curtarolo S 2010 Comput. Mater. Sci. 49 299
[51] McCleskey T M, Bauer E, Jia Q, Burrell A K, Scott B L, Conradson S D, Mueller A, Roy L, Wen X D, Scuseria G E and Martin R L 2013 J. Phys. Appl. 113 013515
[52] Dudarev S L, Botton G A, Savrasov S Y, Humphreys C J and Sutton A P 1998 Phys. Rev. B 57 1505
[53] Dudarev S L, Liu P, Andersson D A, Stanek C R, Ozaki T and Franchini C 2019 Phys. Rev. Mater. 3 083802
[54] Yamashita T, Nitani N, Tsuji T and Inagaki H 1997 J. Nucl. Mater. 245 72

Magnetic ground state of plutonium dioxide: DFT+U calculations

Magnetic ground state of plutonium dioxide: DFT+U calculations

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