Abstract
In this work we used atomistic simulation based on lattice energy minimization combined with crystal field models to study the effects of Eu incorporation in the LiMgPO4 structure. We showed that the most favorable intrinsic defect type is formed by the anti-site defect, in which Li+ and Mg2+ ions exchange positions. The results revealed that Eu3+ prefers to enter in the Mg site with a LiMg' anti-site charge compensation. The local structure of Eu3+ was used to obtain the crystal field parameters and 7F1 energy sub-levels. Also, we estimated the photoionization cross-section of localized traps in the bandgap and associated it with the presence of defects to understand the high sensitivity.
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