Ligand field density functional theory for the prediction of future domestic lighting

We deal with the computational determination of the electronic structure and properties of lanthanide ions in complexes and extended structures having open-shell f and d configurations. Particularly, we present conceptual and methodological issues based on Density Functional Theory (DFT) enabling th...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2014-07, Vol.16 (28), p.14625-14634
Hauptverfasser:	Ramanantoanina, Harry, Urland, Werner, García-Fuente, Amador, Cimpoesu, Fanica, Daul, Claude
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Lanthanides Ligands Light-emitting diodes Mathematical models Parametrization Phosphors Quantum chemistry
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!