First-principles study of luminescence in Eu$^{2+}$-doped inorganic scintillators

Abstract

Luminescence in Eu$^{2+}$ activated materials corresponds to a transition from an excited state where the lowest Eu 5$d$ level is filled with one electron (often called the (Eu$^{2+}$)$^*$ state) to the ground state with half-filled 4$f$ shell with seven electrons of the same spin. We have performed theoretical calculations based on Density Functional Theory to determine the ground state band structure of Eu-doped materials as well as study the (Eu$^{2+}$)$^*$ excited state. Calculations were performed on Eu doped materials, experimentally known to be either scintillators or non-scintillators, in order to relate theoretically calculable parameters to experimentally observed properties. Applying criteria previously developed for Ce-doped systems (A.Canning, A. Chaudhry, R. Boutchko and N. Grønbech-Jensen, Phys. Rev. B Vol.83, 125115 (2011)) to new Eu-doped materials we developed a list of candidate materials for new bright Eu activated scintillators. Ba$_2$CsBr$_5$:Eu is an example of a new bright scintillator from our candidate list that has been synthesized in microcrystalline powder form. As discussed in our previous paper on Ce-doped materials this approach was designed as a systematic high-throughput method to aid in the discovery of new bright scintillator materials by prioritization and down-selection on the large number of potential new materials.