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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)§ |
| State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei 230026, China |
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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".
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Received: 29 January 2023
Revised: 25 April 2023
Accepted manuscript online: 28 April 2023
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PACS:
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76.75.+i
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(Muon spin rotation and relaxation)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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21.60.De
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(Ab initio methods)
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| Fund: This work was financially supported by the National Natural Science Foundation of China (Grant No.12005221). |
Corresponding Authors:
Ziwen Pan, Bangjiao Ye
E-mail: panzw19@ustc.edu.cn;bjye@ustc.edu.cn
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Cite this article:
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) F-μ bond length and μSR depolarization spectrum calculation for fluoride using two-component density functional theory 2023 Chin. Phys. B 32 087602
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