Partner und Internationale Organisationen
(Englisch)
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A, B, HR, FIN, F, D, GR, H, I, IL, NL, N, PL, SK, E, S, CH, MK, GB
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Abstract
(Englisch)
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Application of the density functional theory derived orbital-free embedding potential to calculate the splitting energies of lanthanide cations in chloroelpasolite crystals Ligand field splitting energies of lanthanides Ln3+ (Ln = from Ce to Yb) in octahedral environment are calculated using the Hohenberg-Kohn theorems based orbital-free embedding formalism. The lanthanide cation is described at orbital level whereas its environment is represented by means of an additional term in the Kohn-Sham-like one-electron equations expressed as an explicit functional of two electron densities: that of the cation and that of the ligands. The calculated splitting energies, which are in good agreement with the ones derived from experiment, are attributed to two main factors: (i) polarization of the electron density of the ligands, and; (ii) ion-ligand Pauli repulsion. The Figure below illustrates the agreement between the observed and the predicted splittings.
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