A few mistakes in widely used data files for configurations calculations

Chen, Xueyuan; Liu, Guokui; Margerie, J.; Reid, Michael F.

doi:10.1016/j.jlumin.2007.09.011

Cited by 17 publications

(15 citation statements)

References 9 publications

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“…All parameters and operators are defined according to standard practice 29,30 with corrected values for the p k and m j operators. 31 Following standard practice only the M 0 and P 2 parameters have been allowed to vary, with the other M j and P k parameters held fixed according to Hartree-Fock determined ratios. The crystal-field Hamiltonian is expressed, in Wybourne notation, 32 as,…”

Section: Modeling the Energy Level Structurementioning

confidence: 99%

Analyses of the ultraviolet spectra of Er3+ in Er2O3 and Er3+ in Y2O3

Gruber

Burdick

Chandra

et al. 2010

Journal of Applied Physics

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The ultraviolet ͑uv͒ absorption spectra, representing transitions to all energy levels below 44 500 cm −1 of trivalent erbium ͑Er 3+ ͒, have been analyzed for the crystal-field splitting of the multiplet manifolds 2S+1 L J of Er 3+ ͑4f 11 ͒ in C 2 symmetry cation sites in single-crystal cubic Er 2 O 3 and Er 3+ :Y 2 O 3 . A solid solution, without a change in the local symmetry, exists between the two compounds, allowing us to identify the weaker transitions in Er 3+ :Y 2 O 3 from the stronger transitions observed in the uv spectrum of Er 2 O 3 . As a result, we have identified a complete set of energy ͑Stark͒ levels for the electronic configuration up to the absorption band-edge of these crystals. A total of 134 Stark levels representing 30 multiplets with energies as high as 44 500 cm −1 have been modeled using a parameterized Hamiltonian defined to operate within the Er 3+ ͑4f 11 ͒ electronic configuration. The crystal-field parameters were determined through use of a Monte Carlo method in which 14 independent crystal-field parameters, B q k , were given random starting values and optimized using standard least-squares fitting between calculated and experimental levels. The final fitting standard deviations between 134 calculated-to-experimental Stark levels are 5.55 cm −1 ͑rms error 4.89 cm −1 ͒ and 5.08 cm −1 ͑rms error 4.47 cm −1 ͒ for Er 3+ in Er 2 O 3 and for Er 3+ in Y 2 O 3 , respectively. The excellent and consistent agreement between the experimental and calculated Stark levels in both crystals, together with the predicted sets of wave functions, are important for the ongoing analyses of intensity data and magneto-optical studies on these crystals.

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Section: Modeling the Energy Level Structurementioning

confidence: 99%

Analyses of the ultraviolet spectra of Er3+ in Er2O3 and Er3+ in Y2O3

Gruber

Burdick

Chandra

et al. 2010

Journal of Applied Physics

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“…The analysis is facilitated by a parametric atomic Hamiltonian, described in detail elsewhere [2][3][4]. Recently some errors in matrix elements have been corrected [5] and further improvements have been made to the accuracy and completeness of the terms in this Hamiltonian [6]. The parameters of major interest in the present Letter are the Slater parameters F k (k = 2, 4, 6) (representing inter-electron repulsion interactions) and f 4f , the spinorbit coupling constant (representing the interaction between electron spin and orbital angular momenta).…”

Section: Introductionmentioning

confidence: 99%

Parametrization of free ion levels of four isoelectronic 4f2 systems: Insights into configuration interaction parameters

Yeung

Tanner

2013

Chemical Physics Letters

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“…23,24 At this point, it must be noted that some of the angular operators, namely t 2 , m j , and p k , , have been recalculated to use a full orthogonal operator set 25 and to include the correction reported by previous authors. 26,27 The even part of the one-electron CF Hamiltonian, responsible of the CF splitting, can also be written as a sum of products of the renormalized spherical tensor operators [C q (k) ], 28 and the real and imaginary parts of the CF parameters (B k q and B q k , respectively):…”

Section: Crystal Field Calculationsmentioning

confidence: 99%

Local environment of optically active Nd3+ions in the ultratransparent BaMgF4ferroelectric crystal

et al. 2012

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A comprehensive study of the site location of Nd 3+ ions in the BaMgF 4 ultratransparent ferroelectric crystal is presented. By combining different low-temperature optical spectroscopies and electron paramagnetic resonance, the crystal field energy levels of Nd 3+ ions and the gyromagnetic factors are experimentally determined. These results are employed to perform the crystal field analysis of Nd 3+ ions considering a Cs point symmetry. The crystal field calculation yields a small root-mean-square deviation of 18 cm −1 and reveals a large crystal field strength (621 cm −1 ), verifying the assignment of the Ba 2+ cationic site as the location for Nd 3+ ions in this fluoride host. The results suggest a slight displacement of Nd 3+ from the barium regular site with a rearrangement of the fluorine ions around it. The work gives a deep insight into the properties of the Nd 3+ -doped BaMgF 4 crystal, a ferroelectric widely ultra-transparent material with potential applications as optical device operating in the Vacuum Ultraviolet-Ultraviolet and midinfrared spectral regions.

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A few mistakes in widely used data files for configurations calculations

Cited by 17 publications

References 9 publications

Analyses of the ultraviolet spectra of Er3+ in Er2O3 and Er3+ in Y2O3

Analyses of the ultraviolet spectra of Er3+ in Er2O3 and Er3+ in Y2O3

Parametrization of free ion levels of four isoelectronic 4f2 systems: Insights into configuration interaction parameters

Local environment of optically active Nd3+ions in the ultratransparent BaMgF4ferroelectric crystal

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