The optical properties of Eu3+ doped BaAl2O4: A computational and spectroscopic study

The optical properties of Eu3+ doped BaAl2O4 are studied by computational and experimental methods. Atomistic modelling is used to make predictions of doping sites and charge compensation schemes. Crystal field parameters are then calculated and used to obtain the energies of the electronic transitions of the Eu3+ ion. The experimental emission spectrum was obtained for BaAl2O4:Eu3+ prepared via a sol–gel proteic method. Experimental and calculated values for the transition energies are compared.

► Doping sites and charge compensation schemes for Eu3+ in BaAl2O4 are predicted.
► Crystal field parameters are calculated and used to obtain the energies of the electronic transitions of the Eu3+ ion.
► The experimental emission spectrum is measured for BaAl2O4:Eu3+ prepared via a sol–gel proteic method.
► Experimental and calculated values for the transition energies are compared.