Optical spectra of trivalent lanthanides in LiYF4 crystal

Ogasawara, Kazuyoshi; Watanabe, Shinta; Toyoshima, Hideaki; Ishii, Toshinorí; Brik, M.G.; Ikeno, Hidekazu; Tanaka, Isao

doi:10.1016/j.jssc.2004.11.001

Cited by 53 publications

(38 citation statements)

References 18 publications

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“…The results of energy level calculations, in comparison with experimental results [3], are shown in Table 4. As mentioned in [13][14][15] there exists a systematic overestimation of the energy levels obtained by using the DV-ME method with respect to the experimental results; such an overestimation is also seen from the data of Table 4 for both clusters. This overestimation is about 20-30% and is due to underestimation of electron correlation [13,14].…”

Section: +supporting

confidence: 52%

“…To emphasize the wide applicability of the method employed in the present paper, we mention that it has been successfully applied to the analysis of the Cr 4+ absorption spectrum in Y 3 Al 5 O 12 [9] and silicate crystals [10], 4f-4f absorption spectrum of LiYF 4 :Dy 3+ [11], 4f-5d absorption spectra of various trivalent lanthanides in LiYF 4 [12,13], high lying energy 4f and 5d states of free trivalent lanthanides [14,15], calculations of the X-ray absorption near edge structure (XANES) spectra of transition metal ions [16][17][18].…”

Section: Methods Of Calculationsmentioning

confidence: 99%

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Fully relativistic analysis of the absorption spectra of Ca₃Sc₂Ge₃O₁₂:Ni²⁺

Brik¹,

Ogasawara

2006

Physica Status Solidi (b)

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Systematic analysis of the energy level schemes, ground state absorption (GSA) and covalency effects for the Ni 2+ ion in Ca 3 Sc 2 Ge 3 O 12 was performed. The recently developed first-principles approach to the analysis of the absorption spectra of impurity ions in crystals based on the discrete variational multi-electron method (DV-ME) [K. Ogasawara et al., Phys. Rev. B 64, 115413 (2001)] was used in the calculations. As a result, complete energy level schemes of Ni 2+ and its absorption spectra at both possible crystallographic positions (distorted octahedral Sc 3+ and tetrahedral Ge 4+ positions) were calculated, assigned and compared with experimental data. Energies of the charge transfer (CT) transitions for both positions are estimated. Numerical contributions of all possible electron configurations into the calculated energy states were determined. By performing analysis of the molecular orbitals (MO) population, it was shown that the covalency of the chemical bonds between the Ni 2+ and O 2-ions increases in passing from the hexa-to the tetra-coordinated complex.

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Section: +supporting

confidence: 52%

Section: Methods Of Calculationsmentioning

confidence: 99%

Fully relativistic analysis of the absorption spectra of Ca₃Sc₂Ge₃O₁₂:Ni²⁺

Brik¹,

Ogasawara

2006

Physica Status Solidi (b)

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“…Ishii, Ogasawara and co-workers [40,41,42,20,43] have applied the DV-Xα method for ions across the entire lanthanide series. Similar calculations have been performed by other workers [24,44].…”

Section: Extracting Parameters From Ab-initio Calculationsmentioning

confidence: 99%

“…It was further developed by Adachi and co-workers [47] and it has been used for various calculations on lanthanide systems [40,41,42,43,24,44]. These calculations are fully relativistic and so automatically include the spin-orbit interaction.…”

Section: Extracting Parameters From Ab-initio Calculationsmentioning

confidence: 99%

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Spectroscopy of High‐Energy States of Lanthanide Ions

Reid

Frank

et al. 2010

Eur J Inorg Chem

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We discuss recent progress and future prospects for the analysis of the 4f N −1 5d excited states of lanthanide ions in host materials. We demonstrate how ab-initio calculations for Ce 3+ in LiYF 4 may be used to estimate crystal-field and spin-orbit parameters for the 4f 1 and 5d 1 configurations. We show how excited-state absorption may be used to probe the electronic and geometric structure of the 4f N −1 5d excited states in more detail and we illustrate the possibilities with calculations for Yb 2+ ions in SrCl 2 .

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BonnMag: Computer program for ligand‐field analysis of f ⁿ systems within the angular overlap model

et al. 2017

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The program BonnMag has been developed to calculate the absorption spectra and temperature dependent magnetic susceptibilities of f systems. The computations of the transition energies are performed within the angular overlap model. Using Judd-Ofelt theory BonnMag allows estimation of the relative absorption coefficients of the electronic transitions with reasonable accuracy. A description of the theoretical background of the implemented methods is given. Using Slater-Condon-Shortley parameters and spin-orbit coupling coefficients for free Ln ions from ab initio calculations, the transition energies of all Ln ions are calculated and compared to the results from CASSCF/NEV-PT2 calculations. Splitting due to the ligand field as well as transition energies of all Cs NaLnCl (except Gd and Pm) are calculated using parameters reported in the literature. Based on the comparison between theory and experiment, the potential and limitations of the program BonnMag are shown. © 2017 Wiley Periodicals, Inc.

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Optical spectra of trivalent lanthanides in LiYF4 crystal

Cited by 53 publications

References 18 publications

Fully relativistic analysis of the absorption spectra of Ca₃Sc₂Ge₃O₁₂:Ni²⁺

Fully relativistic analysis of the absorption spectra of Ca₃Sc₂Ge₃O₁₂:Ni²⁺

Spectroscopy of High‐Energy States of Lanthanide Ions

BonnMag: Computer program for ligand‐field analysis of f ⁿ systems within the angular overlap model

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Optical spectra of trivalent lanthanides in LiYF4 crystal

Cited by 53 publications

References 18 publications

Fully relativistic analysis of the absorption spectra of Ca3Sc2Ge3O12:Ni2+

Fully relativistic analysis of the absorption spectra of Ca3Sc2Ge3O12:Ni2+

Spectroscopy of High‐Energy States of Lanthanide Ions

BonnMag: Computer program for ligand‐field analysis of f n systems within the angular overlap model

Contact Info

Product

Resources

About

Fully relativistic analysis of the absorption spectra of Ca₃Sc₂Ge₃O₁₂:Ni²⁺

Fully relativistic analysis of the absorption spectra of Ca₃Sc₂Ge₃O₁₂:Ni²⁺

BonnMag: Computer program for ligand‐field analysis of f ⁿ systems within the angular overlap model