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)

1998 ◽  
Vol 108 (20) ◽  
pp. 8479-8484 ◽  
Author(s):  
J. Ren ◽  
M.-H. Whangbo ◽  
Dadi Dai ◽  
Lemin Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
Field Splitting

scholarly journals Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

2015 ◽  
Vol 17 (28) ◽  
pp. 18547-18557 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Mohammed Sahnoun ◽  
Andrea Barbiero ◽  
Marilena Ferbinteanu ◽  
Fanica Cimpoesu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
Spectral Profiles

Spectral profiles for f → d transitions in CaF2:Eu2+and SrCl2:Eu2+were simulated using LFDFT.

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

2014 ◽  
Vol 16 (28) ◽  
pp. 14625-14634 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Werner Urland ◽  
Amador García-Fuente ◽  
Fanica Cimpoesu ◽  
Claude Daul
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Shell ◽  
Theory Model ◽  
Ligand Field ◽  
Functional Theory ◽  
Field Density

A ligand field density functional theory model for two-open-shell f and d electrons.

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