First-principles analysis method for the f–d transitions of heavy metal ions

Ishii, Toshinorí; Fujimura, Kazuma; Satô, Kenji; Brik, M.G.; Ogasawara, Kazuyoshi

doi:10.1016/j.jallcom.2003.11.045

Cited by 20 publications

(12 citation statements)

References 15 publications

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“…The above Hamiltonian was diagonalized within the subspace spanned by the Slater determinants composed of relativistic 4f and 5d orbitals and the energy level schemes of 4f n and 4f n−1 5d 1 configurations for all trivalent lanthanides in LaF 3 have been obtained. To avoid making the paper too lengthy, we do not give here an exact description of the latter method (it can be found in [15][16][17] and references therein), but mention here only those essential features which are relevant to the following discussion.…”

Section: Methods Of Calculation: Cf Hamiltonian and The Dv-me Methodsmentioning

confidence: 99%

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Crystal field analysis of energy level structure of LaF3:Eu3+

Brik

Tanaka

Ishii

et al. 2006

Journal of Alloys and Compounds

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Section: Methods Of Calculation: Cf Hamiltonian and The Dv-me Methodsmentioning

confidence: 99%

“…Brik). discrete variational multi-electron method (DV-ME) of the multiplets calculation developed in [15] and applied to the RE 3+ ions in LiYF 4 [16] and in a free state [17].…”

Section: Introductionmentioning

confidence: 99%

Crystal field analysis of energy level structure of LaF3:Eu3+

Brik

Tanaka

Ishii

et al. 2006

Journal of Alloys and Compounds

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“…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%

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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“…Positions and OS of spin-forbidden transitions from excited quartets also follow experimental data. Details of DVME calculations are reported in [16]. …”

Section: Dvme Calculationsmentioning

confidence: 99%