Magnetic ground state of plutonium dioxide: DFT+U calculations  

作　　者：侯跃飞 江伟 李淑静 付振国 张平 Yue-Fei Hou;Wei Jiang;Shu-Jing Li;Zhen-Guo Fu;Ping Zhang(Institute of Applied Physics and Computational Mathematics,Bejing 100088,China;Bejing University of Chemical Technology,Bejing 100029,China;School of Physics and Physical Enginering,Qufu Normal University,Qufu 273165,China)

机构地区：[1]Institute of Applied Physics and Computational Mathematics,Beijing 100088,China [2]Beijing University of Chemical Technology,Bejing 100029,China [3]School of Physics and Physical Engineering,Qufu Normal University,Qufu 273165,China

出　　处：《Chinese Physics B》2023年第2期421-428,共8页中国物理B（英文版）

基　　金：supported by National Natural Science Foundation of China, (Grant No. 12104034)。

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 PuO2. 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 Mag Gene 

分 类 号：O469[理学—凝聚态物理]