Year: 2026
Type: preprint
Abstract: We investigate the structural, electronic, and optical properties of native point defects in CaO using first-principles density-functional calculations. Oxygen vacancies are favored under O-poor conditions, whereas calcium vacancies dominate under O-rich conditions. Calculated migration barriers and binding energies indicate that vacancy complexes are thermodynamically stable and can survive high-temperature annealing. Optical transition energies, evaluated using the Franck-Condon framework, suggest that several experimentally observed absorption and emission peaks can be attributed to negatively charged vacancy complexes as well as isolated oxygen vacancies.
Source: arXiv (Cornell University)
Authors: Jo, Yunhwa, Choi, Minseok
Institution: Inha University
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Awards: G4353251218, G6200072800
OpenAlex ID: W7167259987
Cites:
Cited by:
Related to: