Determination of charge-compensated C3v (II) centers for Er 3+ ions in CdF2 and CaF2 crystals

doi:10.1088/1674-1056/abc3b0

Abstract A unified theoretical method is established to determine the charge-compensated C_3v (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^--

O_{4}^{2} -

) and (Er³⁺-

F_{7}^{-}

-O^2-) structures for the C_3v (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 C_3v (II) centers of Er³⁺ ions in CdF₂ and CaF₂ may be ascribed to the local (Er³⁺-F^--

O_{4}^{2} -

) 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 C_3v (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 O^2- with the (Er³⁺-F^--

O_{4}^{2} -

) structure.

Keywords: EPR parameters distorted local structure covalent effect optical properties

Received: 26 August 2020
Revised: 21 October 2020
Accepted manuscript online: 22 October 2020

PACS:	76.30.-v	(Electron paramagnetic resonance and relaxation)
	75.10.Dg	(Crystal-field theory and spin Hamiltonians)
	31.15.-p	(Calculations and mathematical techniques in atomic and molecular physics)
	76.30.Kg	(Rare-earth ions and impurities)

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).

Corresponding Authors: ^†Corresponding author. E-mail: chairuipeng2005@163.com

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 C_3v (II) centers for Er³⁺ ions in CdF₂ and CaF₂ crystals 2021 Chin. Phys. B 30 037601

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Determination of charge-compensated C3v (II) centers for Er 3+ ions in CdF2 and CaF2 crystals

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Determination of charge-compensated C_3v (II) centers for Er³⁺ ions in CdF₂ and CaF₂ crystals