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

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...