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

Mao-Hua Du; David J. Singh

doi:10.1117/12.2022864

26 September 2013 First-principles study of electronic structure, defects, and activators in LiCaAlF₆

Mao-Hua Du, David J. Singh

Proceedings Volume 8852, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XV; 885205 (2013) https://doi.org/10.1117/12.2022864
Event: SPIE Optical Engineering + Applications, 2013, San Diego, California, United States

Abstract

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.

Citation Download Citation

Mao-Hua Du and David J. Singh "First-principles study of electronic structure, defects, and activators in LiCaAlF₆", Proc. SPIE 8852, Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XV, 885205 (26 September 2013); https://doi.org/10.1117/12.2022864

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