Ramanantoanina, Harry; Urland, Werner; Cimpoesu, Fanica; Daul, Claude
(Cambridge : Royal Society of Chemistry, 2013)
Herein we present a Ligand Field Density Functional Theory (LFDFT) based methodology for the analysis of the 4fn → 4f n-15d1 transitions in rare earth compounds and apply it for the characterization of the 4f2 → 4f15d 1 ...