Density functional theory calculation of crystal-field energy levels forYb3+in theCs2NaYbF6crystal
Author:
Publisher
American Physical Society (APS)
Subject
Condensed Matter Physics,Electronic, Optical and Magnetic Materials
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.75.235126/fulltext
Reference27 articles.
1. A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds
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3. Description of ligand field splitting in terms of density functional theory: Split levels of the lowest-lying subterms of the 4fn−16s2 (n=3–14) configurations in lanthanide monofluorides LnF (Ln=Pr–Yb)
4. Conformational Characterization of Lanthanide(III)−DOTA Complexes by ab Initio Investigation in Vacuo and in Aqueous Solution
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