In: Physical Chemistry Chemical Physics, 2014, vol. 16, no. 24, p. 12282–12290
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 4fn and excited 4fn−15d1 electron configurations...
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In: Chemical Physics Letters, 2013, vol. 588, p. 260–266
We present a recipe for the calculation of the optical properties of Ce³⁺-doped systems. The model implies the use of ligand field phenomenology in conjunction with Density Functional Theory (DFT). The particular procedures enable the reliable prediction of the 4f¹ → 4f⁰5d¹ transitions in Cs₂NaYCl₆:Ce³⁺. The analysis of the doping of Ce³⁺ into the host is accomplished by band...
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In: Physical Chemistry Chemical Physics, 2016, vol. 18, no. 28, p. 19020–19031
Ligand field density functional theory (LFDFT) calculations have been used to model the uranium M4,5, N4,5 and O4,5-edge X-ray absorption near edge structure (XANES) in UO₂, characterized by the promotion of one electron from the core and the semi-core 3d, 4d and 5d orbitals of U⁴⁺ to the valence 5f. The model describes the procedure to resolve...
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In: International Journal of Quantum Chemistry, 2012, p. -
The fullerene anion, C₆₀⁻, within the Ih point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D5d, D3d, and D2h. The last one completely removes the electronic...
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In: Physical Chemistry Chemical Physics, 2015, vol. 17, no. 28, p. 18547–18557
Ligand field density functional theory (LFDFT) is a methodology consisting of non-standard handling of DFT calculations and post-computation analysis, emulating the ligand field parameters in a non-empirical way. Recently, the procedure was extended for two-open-shell systems, with relevance for inter-shell transitions in lanthanides, of utmost importance in understanding the optical and magnetic...
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Mémoire de diplôme HES : Haute Ecole d'Ingénierie, 2008.
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In: Journal of Molecular Modeling, 2017, vol. 23, no. 8, p. 243
The ligand field density functional theory (LFDFT) algorithm is extended to treat the electronic structure and properties of systems with three-open-shell electron configurations, exemplified in this work by the calculation of the core and semi-core 1s, 2s, and 3s one-electron excitations in compounds containing transition metal ions. The work presents a model to non-empirically resolve the...
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In: The Journal of Physical Chemistry A, 2020, vol. 124, no. 1, p. 152–164
The electronic structure of Eu2+ compounds results from a complex combination of strongly correlated electrons and relativistic effects as well as weak ligand–field interaction. There is tremendous interest in calculating the electronic structure as nowadays the Eu2+ ion is becoming more and more crucial, for instance, in lighting technologies. Recently, interest in semiempirical methods to...
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In: Molecular Physics, 2015, vol. 113, no. 13-14, p. 1712-1727
A series of computational experiments performed with various methods belonging to wave-function and density functional theories approaches the issue of bonding regime and exchange coupling in the title compounds. Gd₂@C₈₀ is computed with a very weak exchange coupling, the sign depending on the method, while Gd₂@C₇₉N has resulted with a strong coupling and ferromagnetic ground...
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In: Inorganic Chemistry, 2015, vol. 54, no. 11, p. 5504–5511
Single crystals of uranium(IV)-containing A₂USi₆O₁₅ (A = K, Rb) were grown using the flux growth method. The two compounds crystallize in a new structure type related to Cs₂USi₆O₁₅. K₂USi₆O₁₅ exhibits an interesting crystal-to-crystal transition, which is accompanied by an intense color change. Magnetic properties are reported for A₂USi₆O₁₅ and differ from other...
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