Electronic structure, small polaron, and F center in LiCaAlF6

LiCaAlF6 (LiCAF) is a promising inorganic neutron scintillator material. Here, we report the electronic structure as well as properties of the small hole polaron and F center in LiCAF based on first-principles calculations. The results suggest that lowering the Fermi level by acceptor doping will stabilize F+ against F- and reduce the reabsorption of Ce emission by F centers in LiCAF:Ce3+, thereby increasing light yield and radiation resistance. (c) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4770469]