DFT calculations indicate oxygen vacancies dominate under O-poor conditions in CaO while calcium vacancies dominate under O-rich conditions, with stable vacancy complexes surviving annealing and accounting for several optical peaks.
Kumagai, Physical Review B107, L220101 (2023)
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Density functional study of native point defects in CaO
DFT calculations indicate oxygen vacancies dominate under O-poor conditions in CaO while calcium vacancies dominate under O-rich conditions, with stable vacancy complexes surviving annealing and accounting for several optical peaks.