F-μbond length andμSR depolarization spectrum calculation for fluoride using two-component density functional theory  

作　　者：潘智康 邓力 潘子文 原钺 张宏俊 叶邦角 Zhikang Pan;Li Deng;Ziwen Pan;Yue Yuan;Hongjun Zhang;Bangjiao Ye(State Key Laboratory of Particle Detection and Electronics,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]State Key Laboratory of Particle Detection and Electronics,University of Science and Technology of China,Hefei 230026,China

出　　处：《Chinese Physics B》2023年第8期120-123,共4页中国物理B（英文版）

基　　金：financially supported by the National Natural Science Foundation of China(Grant No.12005221)。

摘　　要：First-principles calculation of muons in ionic fluorides has been proposed recently.However,there is a considerable difference between the obtained F-μbond length and the experimental data obtained by muon spin relaxation(μSR).Considering that the difference may be caused by ignoring the quantum effect of muons,we use two-component density functional theory(TCDFT)to consider the quantized muon and recalculate the bond length and theμSR depolarization spectrum.After testing several muon-electron correlation,we show that TCDFT can give better results than the commonly used“DFT+μ”.

关 键 词：muon spin relaxation/rotation FLUORIDE density-functional theory 

分 类 号：O641.1[理学—物理化学] O469[理学—化学]