中国物理B ›› 2023, Vol. 32 ›› Issue (8): 87602-087602.doi: 10.1088/1674-1056/acd109

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F-μ bond length and μSR depolarization spectrum calculation for fluoride using two-component density functional theory

Zhikang Pan(潘智康)†, Li Deng(邓力)†, Ziwen Pan(潘子文)‡, Yue Yuan(原钺), Hongjun Zhang(张宏俊), and Bangjiao Ye(叶邦角)§   

  1. State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China
  • 收稿日期:2023-01-29 修回日期:2023-04-25 接受日期:2023-04-28 出版日期:2023-07-14 发布日期:2023-07-14
  • 通讯作者: Ziwen Pan, Bangjiao Ye E-mail:panzw19@ustc.edu.cn;bjye@ustc.edu.cn
  • 基金资助:
    This work was financially supported by the National Natural Science Foundation of China (Grant No.12005221).

F-μ bond length and μSR depolarization spectrum calculation for fluoride using two-component density functional theory

Zhikang Pan(潘智康)†, Li Deng(邓力)†, Ziwen Pan(潘子文)‡, Yue Yuan(原钺), Hongjun Zhang(张宏俊), and Bangjiao Ye(叶邦角)§   

  1. State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China
  • Received:2023-01-29 Revised:2023-04-25 Accepted:2023-04-28 Online:2023-07-14 Published:2023-07-14
  • Contact: Ziwen Pan, Bangjiao Ye E-mail:panzw19@ustc.edu.cn;bjye@ustc.edu.cn
  • Supported by:
    This work was financially supported by the National Natural Science Foundation of China (Grant No.12005221).

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摘要： First-principles calculation of muons in ionic fluorides has been proposed recently. However, there is a considerable difference between the obtained F-μ bond 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 the μSR 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

Abstract: First-principles calculation of muons in ionic fluorides has been proposed recently. However, there is a considerable difference between the obtained F-μ bond 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 the μSR depolarization spectrum. After testing several muon-electron correlation, we show that TCDFT can give better results than the commonly used "DFT+μ".

Key words: muon spin relaxation/rotation, fluoride, density-functional theory

中图分类号:  (Muon spin rotation and relaxation)

  • 76.75.+i
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 21.60.De (Ab initio methods)