In order to enhance capabilities for the reliable detection of nuclear material, improved detector materials are required. There is considerable room for improvement within the scintillator family of materials. However, native defects are present in all materials and impurities are similarly common. In scintillators, these defects serve as trap sites for electrons or holes, and therefore may contribute to decreased and delayed light yield. In fact, Lempicki and Bartram [J. Lumin. 81 (1999) 13] have proposed that understanding defect related phenomena is vital to the improvement of scintillators. It follows that if the most egregious electron/hole trapping defects are removed from the system, light output should increase. However, defect removal is difficult to achieve since often the defect-type to be removed is not known. In this paper, we assist the optimization of scintillators by employing atomic scale simulation techniques to predict the intrinsic defect structure of RE3Al5O12 garnets (where RE ranges from Lu to Gd and Y). Specifically, we predict cation antisite defects to be the lowest energy intrinsic defect. Furthermore, we describe how our results can be used to interpret experimental observations.
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