Magnetic ground state of plutonium dioxide: DFT+U calculations

• Published in: Chinese physics B Vol. 32; no. 2; pp. 27103 - 488
• Main Authors: Hou, Yue-Fei, Jiang, Wei, Li, Shu-Jing, Fu, Zhen-Guo, Zhang, Ping
• Format: Journal Article
• Language: English
• Published: Chinese Physical Society and IOP Publishing Ltd 01.02.2023; School of Physics and Physical Engineering,Qufu Normal University,Qufu 273165,China; Institute of Applied Physics and Computational Mathematics,Beijing 100088,China%Beijing University of Chemical Technology,Beijing 100029,China%Institute of Applied Physics and Computational Mathematics,Beijing 100088,China
• Subjects: MagGene; magnetic ground state; noncollinear; strongly correlated system; strongly correlated system; magnetic ground state; MagGene; noncollinear
• DOI: 10.1088/1674-1056/ac9e96
• ISSN: 1674-1056

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 3 k 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 3 k 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.