| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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 |
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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.
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Received: 23 August 2022
Revised: 28 October 2022
Accepted manuscript online: 31 October 2022
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PACS:
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71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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75.10.Dg
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(Crystal-field theory and spin Hamiltonians)
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| Fund: Project supported by National Natural Science Foundation of China, (Grant No. 12104034). |
Corresponding Authors:
Ping Zhang
E-mail: zhang_ping@iapcm.ac.cn
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Cite this article:
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 2023 Chin. Phys. B 32 027103
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