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Calculation of the 4f¹ → 4f⁰5d¹ transitions in Ce³⁺-doped systems by Ligand Field Density Functional Theory

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Academic year: 2021

Partager "Calculation of the 4f¹ → 4f⁰5d¹ transitions in Ce³⁺-doped systems by Ligand Field Density Functional Theory"

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Figure

Figure 1. Experimental (exp.) and calculated LFDFT multiplet energy levels at the hybrid level of theory while the percentage of the Hartree–Fock exchange correction included in the hybrid parameterization is varied; corresponding to the 4f 1 (in red) and

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