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Chin. Phys. B, 2023, Vol. 32(2): 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
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.
Keywords:  strongly correlated system      magnetic ground state      noncollinear      MagGene  
Received:  23 August 2022      Revised:  28 October 2022      Accepted manuscript online:  31 October 2022
PACS:  71.27.+a (Strongly correlated electron systems; heavy fermions)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  75.10.Dg (Crystal-field theory and spin Hamiltonians)  
Fund: Project supported by National Natural Science Foundation of China, (Grant No. 12104034).
Corresponding Authors:  Ping Zhang     E-mail:

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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