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”.
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)
基金
financially supported by the National Natural Science Foundation of China(Grant No.12005221)。
