Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate
(2018) Journal of Luminescence — Vol. 204, p. 499-505 (2018)
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- We study from first principles the stability of neutral and charged oxygen vacancies in lutetium oxyorthosilicate, Lu2SiO5, as well as its possible modification due to the presence of Ce3+, as present in commercial scintillators. We show that the neutral oxygen vacancy with the lowest formation energy forms at the oxygen sites within the [SiO4] tetrahedra instead of the interstitial oxygen site bonded exclusively to lutetium atoms. The discrepancy with a previous study is attributed to the quality of the pseudopotential. Support for these results is found by performing a bonding analysis of the oxygen sites, as well as oxygen vacancy calculations in the iso-structural Y2SiO5 compound. In addition, we find that the incorporation of Ce3+ ion does not affect the stability of oxygen vacancies in Lu2SiO5.
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Jia, Y., Miglio, A., Gonze, X., & Mikami, M. (2018). Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate. Journal of Luminescence, 204, 499-505. https://doi.org/10.1016/j.jlumin.2018.08.039 (Original work published 2018)