Density functional study of native point defects in CaO

Yunhwa Jo; Minseok Choi

Density functional study of native point defects in CaO

材料科学 2026-07-02 v1

作者: Yunhwa Jo , Minseok Choi

摘要

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.

引用

@article{arxiv.2607.01779,
  title  = {Density functional study of native point defects in CaO},
  author = {Yunhwa Jo and Minseok Choi},
  journal= {arXiv preprint arXiv:2607.01779},
  year   = {2026}
}