Crystal field effect in light actinide dioxides and oxychalcogenides—a unified phenomenological description

Gajek, Z.

doi:10.1016/j.jmmm.2003.11.309

Cited by 3 publications

(5 citation statements)

References 7 publications

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“…This type of ab initio calculations was performed previously for, among the others, UO 2 and UOS , 20,21,44 the compounds for which comprehensive experimental data are available, including optical and/or inelastic neutron scattering (INS) spectra. 44,45,46 Discrepancy of the obtained theoretical B kq parameters and the phenomenological values determined by a fitting to the experimental data did not exceed 20-30%.…”

Section: B Reliability Of the Resultsmentioning

confidence: 99%

“…The magnetic properties of the neptunium oxychalcogenides, including the anisotropic ground state magnetic moment, the temperature dependencies of the paramagnetic susceptibility and the magnetization at 0 K, were described satisfactorily in this approach (see Ref. 21 for further details). The example illustrates efficiency of the method based on EAOM in interpretation of the electronic structure in the case of inconclusive experimental data.…”

Section: B Applicationsmentioning

confidence: 98%

“…The first one, already discussed in Ref. 21, concerns interpretation of certain magnetic properties of NpOX where X = O, S and Se. The procedure might be seen as a general method of interpretation of the electronic properties based on transferability of the intrinsic parameters between different compounds, using the phenomenological CF parameters for the specimens assumed to be known, i.e.…”

Section: B Applicationsmentioning

confidence: 99%

“…Analogous behavior of the AnOX series has been ascribed to an influence of the competing oxygen and chalcogenide groups in the W µ kq coefficients (7). 20,21 Now it becomes evident that also in the case of one type of anions the coordination geometry may obscure the expected regularities so clearly manifested, on the other hand, by the intrinsic AOM parameters (cf. Table II).…”

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confidence: 99%

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Enhanced angular overlap model for nonmetallicf-electron systems

Gajek¹

2005

Phys. Rev. B

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An efficient method of interpretation of the crystal field effect in non-metallic f-electron systems, the enhanced angular overlap model (EAOM), is presented. The method is established on the ground of perturbation expansion of the effective Hamiltonian for localized electrons and first principles calculations related to available experimental data. Series of actinide compounds, AnO2, oxychalcogenides, AnOX and dichalcogenides UX2 where X = S, Se, Te and An = U, Np serve as a probe of effectiveness of the proposed method. An idea is to enhance the usual angular overlap model with ab initio calculations of those contributions to the crystal field potential, which cannot be represented by the usual angular overlap model (AOM). The enhancement leads to an improved fitting and makes the approach intrinsically coherent. In addition, the ab initio calculations of the main, AOM-consistent part of the crystal field potential allows one to fix the material-specific relations for the EAOM parameters in the effective Hamiltonian. In consequence, the electronic structure interpretation based on EAOM can be extended to the systems of the lowest point symmetries or/and deficient experimental data. Several examples illustrating the promising capabilities of EAOM are given.

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Section: B Reliability Of the Resultsmentioning

confidence: 99%

Section: B Applicationsmentioning

confidence: 98%

Section: B Applicationsmentioning

confidence: 99%

mentioning

confidence: 99%

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Enhanced angular overlap model for nonmetallicf-electron systems

Gajek¹

2005

Phys. Rev. B

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“…In its conventional form, which requires spectroscopic information for fitting the CF parameters, the CF method has been applied to f -electron compounds with considerable success [11][12][13] , including numerous characterizations of actinide oxides. [14][15][16][17][18][19][20][21][22][23][24] Using first-principles density functional theory (DFT) approaches, Divis and co-workers calculated the crystal field in praseodymium oxides 25,26 , and Colarieti-Tosti and co-workers studied PuO 2 27 . However, since the CF splitting is much weaker that the Coulomb repulsion and spin-orbit coupling (SOC), DFT-based calculations are often plagued by various technical issues, such as lack of a fully self-consistent treatment of the f -charge density or explicit consideration of electronic correlation.…”

Section: Introductionmentioning

confidence: 99%

Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides

Zhou

Ozoliņš

2012

Phys. Rev. B

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Using a recently developed method combining a nonspherical self-interaction corrected LDA+U scheme and an on-site multi-body Hamiltonian [Phys. Rev. B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF) excitation levels of f -element dioxides in the fluorite structure with f n electronic configurations, including n = 1 (PaO2, PrO2), n = 2 (UO2), n = 3 (NpO2), and n = 4 (PuO2). It is shown that good agreement with experimental data (within approximately 10 to 20 meV) can be obtained in all cases. The properties of the multi-electron CF ground states are analyzed.

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The Electronic States of U⁴⁺ in U(PO₄)Cl: An Example for Angular Overlap Modeling of 5fⁿ Systems

Bronova

Bredow²,

Glaum

et al. 2016

Inorg. Chem.

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Detailed experimental data on UPO4Cl comprising single-crystal UV/vis/NIR spectra and temperature-dependent magnetic susceptibilities form the basis for the investigation of the electronic structure of the U(4+) cation in UPO4Cl. For modeling of the observed physical properties the angular overlap model (AOM) was successfully employed. The computations were performed using the newly developed computer program BonnMag. The calculations show that all electronic transitions and the magnetic susceptibility as well as its temperature dependence are well-reproduced within the AOM framework. Using Judd-Ofelt theory BonnMag allows estimation of the relative absorption coefficients of the electronic transitions with reasonable accuracy. Ligand field splitting for states originating from f-electron configurations are determined. Slater-Condon-Shortley parameters and the spin-orbit coupling constant for U(4+) were taken from literature. The good transferability of AOM parameters for U(4+) is confirmed by calculations of the absorption spectra of UP2O7 and (U2O)(PO4)2. The effect of variation of the fit parameters is investigated. AOM parameters for U(4+) (5f) are compared to those of the rare-earth elements (4f) and transition metals (3d).

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Crystal field effect in light actinide dioxides and oxychalcogenides—a unified phenomenological description

Cited by 3 publications

References 7 publications

Enhanced angular overlap model for nonmetallicf-electron systems

Enhanced angular overlap model for nonmetallicf-electron systems

Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides

The Electronic States of U⁴⁺ in U(PO₄)Cl: An Example for Angular Overlap Modeling of 5fⁿ Systems

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Crystal field effect in light actinide dioxides and oxychalcogenides—a unified phenomenological description

Cited by 3 publications

References 7 publications

Enhanced angular overlap model for nonmetallicf-electron systems

Enhanced angular overlap model for nonmetallicf-electron systems

Self-consistent density functional calculations of the crystal field levels in lanthanide and actinide dioxides

The Electronic States of U4+ in U(PO4)Cl: An Example for Angular Overlap Modeling of 5fn Systems

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The Electronic States of U⁴⁺ in U(PO₄)Cl: An Example for Angular Overlap Modeling of 5fⁿ Systems