Faculté des sciences

## A ligand field theory-based methodology for the characterization of the Eu²⁺ [Xe]4f⁶5d¹ excited states in solid state compounds

### In: Chemical Physics Letters, 2015, vol. 622, p. 120–123

The theoretical rationalization of the open-shell 4f and 5d configuration of Eu²⁺ is by far not trivial because it involves a non-standard version of ligand field theory, based on a two-shell Hamiltonian. Here we present our methodology based on ligand field theory, taking the system CsCaBr₃:Eu²⁺ as a case study with an octahedral coordination sphere of Eu²⁺. The ligand field,... More