Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
11006540 | Journal of Luminescence | 2018 | 25 Pages |
Abstract
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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Authors
Yongchao Jia, Anna Miglio, Xavier Gonze, Masayoshi Mikami,