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First-principles study of electronic structure, defects, and activators in LiCaAlF6

Author:
Du, Mao-Hua  Singh, David J.  


Journal:
HARD X-RAY, GAMMA-RAY, AND NEUTRON DETECTOR PHYSICS XV


Issue Date:
2013


Abstract(summary):

LiCaAlF6 (LiCAF) is a promising inorganic neutron scintillator material. Here, we report the electronic structure as well as properties of the small hole polaron, F center, and activators (e. g., Ce) in LiCAF based on first-principles calculations. These results are discussed in the context of carrier transport and trapping in LiCAF. We also discuss the approach to reduce reabsorption of Ce emission by the F centers, thereby suppressing afterglow in LiCAF: Ce after exposure to X- or gamma-ray.


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