Prediction of optical polarization and high-field hyperfine structure via a parametrized crystal-field model for low-symmetry centers in 
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-doped 
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Jobbitt, N. L.; Wells, J.‐P. R.; Reid, Michael F.; Horvath, Sebastian P.; Goldner, Philippe; Ferrier, Alban

doi:10.1103/physrevb.104.155121

Cited by 11 publications

(6 citation statements)

References 33 publications

(69 reference statements)

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“…Recently, the ZEFOZ magnetic fields along some direction of the 171 Yb 3+ :Y 2 SiO 5 crystal have been successfully calculated by this method in our work. 28 Similar calculations of other Kramers ion-doped crystals such as Er 3+ :Y 2 SiO 5 are also given in a recent study by Jobbitt et al 29 In Section 3, the first case study of the 173 Yb 3+ :Y 2 SiO 5 crystal with nuclear spin I = 5/2 shows that if crystal-field parameters (CFPs) of the RE ion in the crystal are reliable enough, the complicated hyperfine sublevels can also be correctly calculated by the complete diagonalization (of energy) matrix (CDM) formalism. The second case study of the 171 Yb 3+ :Lu 2 Si 2 O 7 crystal successfully explains its optical and EPR spectra and determines its ZEFOZ transitions by a combined calculation of density functional theory (DFT)based geometric optimization and effective magnetic interaction Hamiltonians.…”

Section: B G S S a I Isupporting

confidence: 78%

Determining the Hyperfine Structure and Clock Transitions for Kramers Rare-Earth Ions in a Crystal under a Magnetic Field: Beyond Spin Hamiltonian

Zhang

Liu

et al. 2022

J. Phys. Chem. C

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Clock transitions play an important role in extending the coherence time of rare-earth (RE) ion-doped crystals. It is still a challenge to accurately obtain the hyperfine structure of these crystals to determine their clock transitions and establish a proper solid-state quantum memory system. In this work, a nonspin-Hamiltonian method combining density functional theory (DFT)-based geometric optimization and effective Hamiltonian is utilized to obtain the hyperfine sublevels and clock transitions under an external magnetic field for the Kramers RE ion in crystals. To show clearly, the 173Yb3+:Y2SiO5 crystal is first investigated to demonstrate that the complicated hyperfine structure of the Kramers RE ion can be correctly calculated by the complete diagonalization (of energy) matrix (CDM) formalism. Second, optical and angular-dependent electron paramagnetic resonance (EPR) spectra of the 171Yb3+:Lu2Si2O7 crystal are studied by fitting calculations based on the DFT-optimized geometric structure. By reliable fitting parameters, the external magnetic field at clock transitions is determined successfully. Such two case studies indicate that the hyperfine structure and clock transitions of the Kramers RE ion in the crystal can be accurately predicted by the present approach. This is very useful for designing and searching practical RE-based quantum memory materials with longer optical or spin coherence time.

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Section: B G S S a I Isupporting

confidence: 78%

Determining the Hyperfine Structure and Clock Transitions for Kramers Rare-Earth Ions in a Crystal under a Magnetic Field: Beyond Spin Hamiltonian

Zhang

Liu

et al. 2022

J. Phys. Chem. C

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“…The software developed by Horvath has been applied to extensive data sets for both sites of Er 3+ :Y 2 SiO 5 . Initial work, which included g tensors for two states for each site, as well as hyperfine data [21] was later extended by using Zeeman spectroscopy to determine magnetic splittings along the D 1 , D 2 , and b axes of the crystal for dozens of states [42]. A similar approach has been independently applied to the two sites in Yb 3+ :Y 2 SiO 5 [23].…”

Section: Parameterized Crystal-field Analysismentioning

confidence: 99%

“…Crystal-field parameters in higher-symmetry sites show a reasonably consistent trend across the rare-earth series (see, for example [35]). For Y 2 SiO 5 the only published fits that make use of directional magnetic data are for for Er 3+ [21,42], Yb 3+ [23], and this work. In comparing parameter sets for different ions, we must take into account that for each site there are two magneticallyinequivalent orientations, which are related by changing the sign of the odd-q crystal-field parameters.…”

Section: Parameterized Crystal-field Analysismentioning

confidence: 99%

Zeeman and laser site selective spectroscopy of C₁ point group symmetry Sm³⁺ centres in Y₂SiO₅: a parametrized crystal-field analysis for the 4f ⁵ configuration

Jobbitt¹,

Wells²,

Reid³

2022

J. Phys.: Condens. Matter

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Parametrized crystal-ﬁeld analyses are presented for both the six and seven fold coordinated, C1 symmetry Sm3+ centers in Y2SiO5, based on extensive spectroscopic data spanning the infrared to optical regions. Laser site-selective excitation and ﬂuorescence spectroscopy as well as Zeeman absorption spectroscopy performed along multiple crystallographic directions has been utilised, in addition to previously determined g tensors for the 6H5/2Z1 and 4G5/2A1 states. The resultant analyses give good approximation to the experimental energy levels and magnetic splittings, yielding crystal-ﬁeld parameters consistent with the few other lanthanide ions for which such analyses are available.

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“…[13] and Ref. [50]. For a general discussion of projecting Hamiltonians into a smaller basis, see Ref.…”

Section: B Crystal-field-based Spin Hamiltonianmentioning

confidence: 99%

Complete crystal field calculation of Zeeman-hyperfine splittings in europium

Smith,

Reid,

Sellars

et al. 2021

Preprint

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Computational crystal-field models have provided consistent models of both electronic and Zeeman-hyperfine structure for several rare earth ions. These techniques have not yet been applied to the Zeeman-hyperfine structure of Eu 3+ because modeling the structure of the J = 0 singlet levels in Eu 3+ requires inclusion of the commonly omitted lattice electric quadrupole and nuclear Zeeman interactions. Here, we include these terms in a computational model to fit the crystal field levels and the Zeeman-hyperfine structure of the 7 F0 and 5 D0 states in three Eu 3+ sites: the C4v and C3v sites in CaF2 and the C2 site in EuCl3.6H2O. Close fits are obtained for all three sites which are used to resolve ambiguities in previously published parameters, including quantifying the anomalously large crystal-field-induced state mixing in the C3v site and determining the signs of Zeeman-hyperfine parameters in all three sites. We show that this model allows accurate prediction of properties for Eu 3+ important for quantum information applications of these ions, such as relative transition strengths. The model could be used to improve crystal field calculations for other non-Kramers singlet states. We also present a spin Hamiltonian formalism without the normal assumption of no J mixing, suitable for other rare earth ion energy levels where this effect is important.

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Prediction of optical polarization and high-field hyperfine structure via a parametrized crystal-field model for low-symmetry centers in Er3+ -doped Y2SiO

Cited by 11 publications

References 33 publications

Determining the Hyperfine Structure and Clock Transitions for Kramers Rare-Earth Ions in a Crystal under a Magnetic Field: Beyond Spin Hamiltonian

Determining the Hyperfine Structure and Clock Transitions for Kramers Rare-Earth Ions in a Crystal under a Magnetic Field: Beyond Spin Hamiltonian

Zeeman and laser site selective spectroscopy of C₁ point group symmetry Sm³⁺ centres in Y₂SiO₅: a parametrized crystal-field analysis for the 4f ⁵ configuration

Complete crystal field calculation of Zeeman-hyperfine splittings in europium

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Prediction of optical polarization and high-field hyperfine structure via a parametrized crystal-field model for low-symmetry centers in Er3+ -doped Y2SiO

Cited by 11 publications

References 33 publications

Determining the Hyperfine Structure and Clock Transitions for Kramers Rare-Earth Ions in a Crystal under a Magnetic Field: Beyond Spin Hamiltonian

Determining the Hyperfine Structure and Clock Transitions for Kramers Rare-Earth Ions in a Crystal under a Magnetic Field: Beyond Spin Hamiltonian

Zeeman and laser site selective spectroscopy of C1 point group symmetry Sm3+ centres in Y2SiO5: a parametrized crystal-field analysis for the 4f 5 configuration

Complete crystal field calculation of Zeeman-hyperfine splittings in europium

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Zeeman and laser site selective spectroscopy of C₁ point group symmetry Sm³⁺ centres in Y₂SiO₅: a parametrized crystal-field analysis for the 4f ⁵ configuration