Chapter 232 – transitions

Burdick, Gary W.; Reid, Michael F.

doi:10.1016/s0168-1273(07)37032-3

Cited by 13 publications

(10 citation statements)

References 142 publications

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“…The quantities given in Table 2 are in the magnitude of known experimental fitted parameters. 51 The Slater-Condon parameters G 1 (fd), F 2 (fd), G 3 (fd), F 4 (fd), and G 5 (fd) appropriate to the splitting of terms sharing the 4f 1 5d 1 electron configuration parentage diminish in the series F À , Cl À and Br À ligands, in line with the increasing of the nephelauxetic effect obtained for the same series of ligands. The nephelauxetic effect denominates an expansion of the electron cloud as is presented in Fig.…”

Section: Resultsmentioning

confidence: 57%

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The angular overlap model extended for two-open-shell f and d electrons

Ramanantoanina

Urland

Cimpoesu

et al. 2014

Phys. Chem. Chem. Phys.

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We discuss the applicability of the Angular Overlap Model (AOM) to evaluate the electronic structure of lanthanide compounds, which are currently the subject of incredible interest in the field of luminescent materials. The functioning of phosphors is well established by the f-d transitions, which requires the investigation of both the ground 4f n and excited 4f nÀ1 5d 1 electron configurations of the lanthanides. The computational approach to the problem is based on the effective Hamiltonian adjusted from ligand field theory, but not restricted to it. The AOM parameterization implies the chemical bonding concept.Focusing our interest on this interaction, we take the advantages offered by modern computational tools to extract AOM parameters, which ensure the transparency of the theoretical determination and convey chemical intuitiveness of the non-empirical results. The given model contributes to the understanding of lanthanides in modern phosphors with high or low site symmetry and presents a non-empirical approach using a less sophisticated computational procedure for the rather complex problem of the ligand field of both 4f and 5d open shells.

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Section: Resultsmentioning

confidence: 57%

“…51 The Slater-Condon parameters G 1 (fd), F 2 (fd), G 3 (fd), F 4 (fd), and G 5 (fd) appropriate to are almost invariant showing the relative shielding of the 4f orbitals by the outer shells in contrast to the 5d ones (cf. Fig.…”

Section: Computational Detailsmentioning

confidence: 99%

The angular overlap model extended for two-open-shell f and d electrons

Ramanantoanina

Urland

Cimpoesu

et al. 2014

Phys. Chem. Chem. Phys.

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“…41 The values from Table 1 are in the magnitude of the experimental fitted parameters. 57 The small discrepancy is conceived originated from the DFT setting in the computational details.…”

Section: Resultsmentioning

confidence: 99%

Ligand field density functional theory for the prediction of future domestic lighting

Ramanantoanina

Urland

García‐Fuente

et al. 2014

Phys. Chem. Chem. Phys.

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We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling the reliable calculation and description of the f -d transitions in lanthanide doped phosphors. We consider here the optical properties of the Pr 3+ ion embedded into various solid state fluoride host lattices, for the prospection and understanding of the so-called quantum cutting process, being important in the further quest of warm-white light source in light emitting diodes (LED). We use the conceptual formulation of the revisited ligand field (LF) theory, fully compatibilized with the quantum chemistry tools: LFDFT. We present methodological advances for the calculations of the Slater-Condon parameters, the ligand field interaction and the spin-orbit coupling constants, important in the non-empirical parameterization of the effective Hamiltonian adjusted from the ligand field theory. The model shows simple procedure using less sophisticated computational tools, which is intended to contribute to the design of modern phosphors and to help to complement the understanding of the 4f n -4f nÀ1 5d 1 transitions in any lanthanide system.

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“…The HF- and DFT-based approaches can also be combined with conventional crystal field (CF) models to calculate the absorption and emission spectra of lanthanides adopting 4f n‑1 5d configurations . For example, Burdick and Reid used HF-based methods for estimating the atomic parameters and radial integrals of CF models, which allows an accurate prediction of absorption and emission spectra.…”

Section: Design Criteria Of Lanthanide-activated Phosphorsmentioning

confidence: 99%

Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects

et al. 2017

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The synthesis of lanthanide-activated phosphors is pertinent to many emerging applications, ranging from high-resolution luminescence imaging to next-generation volumetric full-color display. In particular, the optical processes governed by the 4f-5d transitions of divalent and trivalent lanthanides have been the key to enabling precisely tuned color emission. The fundamental importance of lanthanide-activated phosphors for the physical and biomedical sciences has led to rapid development of novel synthetic methodologies and relevant tools that allow for probing the dynamics of energy transfer processes. Here, we review recent progress in developing methods for preparing lanthanide-activated phosphors, especially those featuring 4f-5d optical transitions. Particular attention will be devoted to two widely studied dopants, Ce and Eu. The nature of the 4f-5d transition is examined by combining phenomenological theories with quantum mechanical calculations. An emphasis is placed on the correlation of host crystal structures with the 5d-4f luminescence characteristics of lanthanides, including quantum yield, emission color, decay rate, and thermal quenching behavior. Several parameters, namely Debye temperature and dielectric constant of the host crystal, geometrical structure of coordination polyhedron around the luminescent center, and the accurate energies of 4f and 5d levels, as well as the position of 4f and 5d levels relative to the valence and conduction bands of the hosts, are addressed as basic criteria for high-throughput computational design of lanthanide-activated phosphors.

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Chapter 232 – transitions

Cited by 13 publications

References 142 publications

The angular overlap model extended for two-open-shell f and d electrons

The angular overlap model extended for two-open-shell f and d electrons

Ligand field density functional theory for the prediction of future domestic lighting

Lanthanide-Activated Phosphors Based on 4f-5d Optical Transitions: Theoretical and Experimental Aspects

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