Studies of the optical spectrum band positions and spin-Hamiltonian parameters for Pa4+ ion in ThX4 (X=Cl, Br) crystals

Zheng, Wen-Chen; Liu, Honggang; Yang, Weiqing; Qu, Gui-Qiang

doi:10.1016/j.jlumin.2010.06.006

Cited by 3 publications

(1 citation statement)

References 21 publications

(41 reference statements)

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“…The methods to construct the g - and A -matrix by CDM procedure are found in the Supporting Information. This method has been successfully applied to various inorganic crystals doped by Ce 3+ , Yb 3+ , Pr 4+ , or Pa 4+ ions with the f 1 or f 13 configuration. − In recent years, first-principles or quantum-chemical calculation of the CF parameters B kq in eq have been developed − and applied to explain or predict the optical spectra and EPR g -factors for the Ce 3+ - or Yb 3+ -doped crystals. − However, there is a relative lack of accuracy by these methods to interpret high-resolution optical and EPR spectroscopy, especially the angular-dependent EPR lines. Therefore, fitting procedures based on empirical parameters are utilized in this work.…”

Section: Methodsmentioning

confidence: 99%

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for ¹⁷¹Yb³⁺-Doped Y₂SiO₅ Crystal: A Combined Theoretical Approach

Zhou

Liu

et al. 2020

Inorg. Chem.

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Various spectroscopic properties of Yb3+-doped Y2SiO5 crystal have been extensively investigated due to its promising application in quantum information processing. However, the local structure, electronic structure of Yb3+:Y2SiO5 crystal, and its optical and magnetic properties have not been comprehensively studied from a theoretical viewpoint. In this work, the geometric and electronic structures of Yb3+ that replaces two crystallographic Y3+ sites in the Y2SiO5 crystal are first obtained by the method of density functional theory (DFT). Then, the optical, electron paramagnetic resonance (EPR), and optically detected magnetic resonance (ODMR) spectra for 171Yb3+ (nuclear spin I = 1/2) at such two sites are simultaneously calculated in the framework of the complete diagonalization (of energy) matrix (CDM) based on the optimized local structure around 171Yb3+ ion by DFT. The various calculated spectroscopic properties by such combined theoretical approach are consistent with the experimental ones, which demonstrates that CDM is effective and particularly suitable for calculating hyperfine A -tensors under zero, low, and intermediate magnetic field. More importantly, based on the obtained accurate hyperfine structure of 171Yb3+ in Y2SiO5 crystal, the possible “clock transitions”, which can enhance the optical coherence time, can be assigned or predicted by the present approach. This study successfully explains the spectroscopic properties of 171Yb3+-doped Y2SiO5 and provides a feasible method to design and search for practical rare-earth-doped quantum information materials for the community.

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Section: Methodsmentioning

confidence: 99%

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for ¹⁷¹Yb³⁺-Doped Y₂SiO₅ Crystal: A Combined Theoretical Approach

Zhou

Liu

et al. 2020

Inorg. Chem.

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Crystal field parameters for Yb3+ ions at orthorhombic centers in garnets—Revisited

Liu

Gnutek

Rudowicz

2011

Journal of Luminescence

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Crystal-field study for Yb3+ doped KY(WO4)2 crystal – Revisited based on superposition model

Liu¹,

Zheng²

2013

Optical Materials

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Studies of the optical spectrum band positions and spin-Hamiltonian parameters for Pa4+ ion in ThX4 (X=Cl, Br) crystals

Cited by 3 publications

References 21 publications

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for ¹⁷¹Yb³⁺-Doped Y₂SiO₅ Crystal: A Combined Theoretical Approach

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for ¹⁷¹Yb³⁺-Doped Y₂SiO₅ Crystal: A Combined Theoretical Approach

Crystal field parameters for Yb3+ ions at orthorhombic centers in garnets—Revisited

Crystal-field study for Yb3+ doped KY(WO4)2 crystal – Revisited based on superposition model

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Studies of the optical spectrum band positions and spin-Hamiltonian parameters for Pa4+ ion in ThX4 (X=Cl, Br) crystals

Cited by 3 publications

References 21 publications

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for 171Yb3+-Doped Y2SiO5 Crystal: A Combined Theoretical Approach

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for 171Yb3+-Doped Y2SiO5 Crystal: A Combined Theoretical Approach

Crystal field parameters for Yb3+ ions at orthorhombic centers in garnets—Revisited

Crystal-field study for Yb3+ doped KY(WO4)2 crystal – Revisited based on superposition model

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Product

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Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for ¹⁷¹Yb³⁺-Doped Y₂SiO₅ Crystal: A Combined Theoretical Approach

Investigation of the Electronic Structure and Optical, EPR, and ODMR Spectroscopic Properties for ¹⁷¹Yb³⁺-Doped Y₂SiO₅ Crystal: A Combined Theoretical Approach