Energies of N equivalent electrons expressed in terms of two-electron energies and independent three-electron parameters: a new complete set of orthogonal operators. II. Application to 3d<sup>N</sup>configurations

Uylings, P H M; Raassen, A. J. J.; Wyart, J.-F.

doi:10.1088/0022-3700/17/20/010

Cited by 96 publications

(30 citation statements)

References 39 publications

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“…This is expected since the crystal lattice parameter increases in the same direction. Racah parameters B and C in both crystals are greatly reduced with respect to those for a free V 2+ ion (B = 812 cm −1 , C = 2878 cm −1 [32]) due to the nephelauxetic effect. There is a systematic trend in this decrease, which can be followed if the value of B = 278 cm −1 for ZnTe [13] is additionally used.…”

Section: Results Of Crystal Field Calculationsmentioning

confidence: 86%

Analysis of optical spectra of V²⁺ centres in ZnS and ZnSe single crystals

Brik

Kityk

2008

Physica Status Solidi (b)

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A systematic spectroscopic study of V2+‐doped ZnS and ZnSe single crystals (which includes crystal growth, absorption spectra measurements and combined application of the crystal field calculations and first‐principles analysis of V2+ energy levels and absorption spectra) is reported. Detailed comparison between the calculated energy levels and experimental absorption spectra enabled the assignment of the absorption peaks. The dependence of the crystal field and covalent effects on the interionic distance is analysed qualitatively. Several existing discrepancies between various literature data concerning the order of the V2+ energy levels (in particular, the positions of the 2E and 4T1 (4P) levels) are resolved. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Results Of Crystal Field Calculationsmentioning

confidence: 86%

Analysis of optical spectra of V²⁺ centres in ZnS and ZnSe single crystals

Brik

Kityk

2008

Physica Status Solidi (b)

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“…For the free Ni 3+ ion, we have B 0 ≈ 1195 cm −1 and C 0 ≈ 4808 cm −1 [11]. The Racah parameters B, C and the cubic field parameter D q can be estimated from the optical spectra of the studied system.…”

Section: Calculationsmentioning

confidence: 98%

Investigations of the g ‐factors and local phase‐transition behavior for Ni³⁺ ion in the tetragonal phase of RbCaF₃ crystal

Zhang¹,

Liu²,

Qu³

et al. 2008

Physica Status Solidi (b)

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The EPR g factors g‖ and g⊥ for Ni3+ ion (created by room‐temperature X‐irradiation of nickel‐doped RbCaF3) in the tetragonal phase of RbCaF3 crystal are calculated from the second‐order perturbation formulas based on a cluster approach for high‐spin 3d7 ions in tetragonal octahedral clusters. The calculated results are in reasonable agreement with the experimental values. The local phase‐transition behavior of the Ni3+ impurity center in RbCaF3 is also estimated from the calculation. It is found that the local phase‐transition behavior in the Ni3+ center is unlike the intrinsic one in the host crystal (in particular, the fluorine octahedra surrounding the cations change from tetragonal compression in the host crystal to tetragonal elongation in the Ni3+ impurity center). The results are discussed. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…According to the relationship Dq ∝ R −n (where n ≈ 3.5-4.5) [31,32] and the fact that the average covalency factor N increases slightly with the distance R [33], the spectral parameters of the studied systems are obtained and collected in table 1. Then the Racah parameter B ≈ 1195N 2 cm −1 [34] can be calculated.…”

Section: Calculationsmentioning

confidence: 99%

“…Utilizing the free-ion values ζ 0 d ≈ 749 cm −1 [34] for Ni 3+ and ζ 0 p ≈ 220 cm −1 [35] for F − , the values of ζ, ζ , k and k are determined from eq. (4).…”

Section: Calculationsmentioning

confidence: 99%

Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

Wang

et al. 2009

Pramana - J Phys

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The g factors and the ligand superhyperfine parameters A and B for Ni 3+ in KMgF3, CsCaF3 and RbCaF3 are theoretically studied from the formulas of these parameters for a 3d 7 ion under octahedral environments in the weak field scheme. The unpaired spin densities for the fluorine 2s, 2pσ and 2pπ orbitals are quantitatively determined from the molecular orbital and configuration interaction coefficients based on the cluster approach. The calculated results show good agreement with the experimental data, based on only one adjustable parameter (i.e., the proportionality factor ρ related to the ligand s-and p-orbitals). The superhyperfine parameters for the axial and planar ligands in RbCaF3:Ni 3+ are satisfactorily interpreted from the different impurity-ligand distances due to the elongation of the ligand octahedron during cubic-to-tetragonal phase transition.

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Energies of N equivalent electrons expressed in terms of two-electron energies and independent three-electron parameters: a new complete set of orthogonal operators. II. Application to 3d^Nconfigurations

Cited by 96 publications

References 39 publications

Analysis of optical spectra of V²⁺ centres in ZnS and ZnSe single crystals

Analysis of optical spectra of V²⁺ centres in ZnS and ZnSe single crystals

Investigations of the g ‐factors and local phase‐transition behavior for Ni³⁺ ion in the tetragonal phase of RbCaF₃ crystal

Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

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Energies of N equivalent electrons expressed in terms of two-electron energies and independent three-electron parameters: a new complete set of orthogonal operators. II. Application to 3dNconfigurations

Cited by 96 publications

References 39 publications

Analysis of optical spectra of V2+ centres in ZnS and ZnSe single crystals

Analysis of optical spectra of V2+ centres in ZnS and ZnSe single crystals

Investigations of the g ‐factors and local phase‐transition behavior for Ni3+ ion in the tetragonal phase of RbCaF3 crystal

Studies of the g factors and the superhyperfine parameters for Ni3+ in the fluoroperovskites

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Energies of N equivalent electrons expressed in terms of two-electron energies and independent three-electron parameters: a new complete set of orthogonal operators. II. Application to 3d^Nconfigurations

Analysis of optical spectra of V²⁺ centres in ZnS and ZnSe single crystals

Analysis of optical spectra of V²⁺ centres in ZnS and ZnSe single crystals

Investigations of the g ‐factors and local phase‐transition behavior for Ni³⁺ ion in the tetragonal phase of RbCaF₃ crystal