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Determination of charge-compensated C3v (II) centers for Er 3+ ions in CdF2 and CaF2 crystals |
| Rui-Peng Chai(柴瑞鹏)1,†, Dan-Hui Hao(郝丹辉)2, Dang-Li Gao(高当丽)1, and Qing Pang(庞庆)1 |
| 1 College of Science, Xi'an University of Architecture and Technology, Xi'an 710055, China; 2 Xi'an University of Architecture and Technology Huaqing College, Xi'an 710043, China |
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Abstract A unified theoretical method is established to determine the charge-compensated C3v (II) centers of Er3+ ions in CdF2 and CaF2 crystals by simulating the electron paramagnetic resonance (EPR) parameters and Stark energy levels. The potential (Er3+-F--$\mathrm{O}_\mathrm4^\mathrm2-$) and (Er3+-$\mathrm{F}_\mathrm7^\mathrm-$-O2-) structures for the C3v (II) centers of Er3+ ions in CdF2 and CaF2 crystals are checked by diagonalizing 364×364 complete energy matrices in the scheme of superposition model. Our studies indicate that the C3v (II) centers of Er3+ ions in CdF2 and CaF2 may be ascribed to the local (Er3+-F--$\mathrm{O}_\mathrm4^\mathrm2-$) structure, where the upper ligand ion F- undergoes an off-center displacement by ∆ Z≈ 0.3 Å for CdF2 and ∆ Z≈ 0.29 Å for the CaF2 along the C3 axis. Meanwhile, a local compressed distortion of the (ErFO4)6- cluster is expected to be ∆ R≈ 0.07 Å for CdF2:Er3+ and ∆ R≈ 0.079 Å for CaF2:Er3+. The considerable g-factor anisotropy for Er3+ ions in each of both crystals is explained reasonably by the obtained local parameters. Furthermore, our studies show that a stronger covalent effect exists in the C3v (II) center for Er3+ in CaF2 or CaF2, which may be due to the stronger electrostatic interaction and closer distance between the central Er3+ ion and ligand O2- with the (Er3+-F--$\mathrm{O}_\mathrm4^\mathrm2-$) structure.
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Received: 26 August 2020
Revised: 21 October 2020
Accepted manuscript online: 22 October 2020
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PACS:
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76.30.-v
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(Electron paramagnetic resonance and relaxation)
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75.10.Dg
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(Crystal-field theory and spin Hamiltonians)
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31.15.-p
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(Calculations and mathematical techniques in atomic and molecular physics)
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76.30.Kg
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(Rare-earth ions and impurities)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 1170513), the Natural Science Foundation of Shaanxi Province, China (Grant No. Z20200051), the Foundation of the Education Department of Shaanxi Provincial Government, China (Grant No. 16JK1461), and the Scientific Research Foundation of Xi'an University of Architecture and Technology, China (Grant No. QN1729). |
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Corresponding Authors:
†Corresponding author. E-mail: chairuipeng2005@163.com
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Cite this article:
Rui-Peng Chai(柴瑞鹏), Dan-Hui Hao(郝丹辉), Dang-Li Gao(高当丽), and Qing Pang(庞庆) Determination of charge-compensated C3v (II) centers for Er 3+ ions in CdF2 and CaF2 crystals 2021 Chin. Phys. B 30 037601
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