First-principles calculation of the optical properties of the YBa₂Cu₃O_7-δ oxygen vacancies model.

ABSTRACT: We used first-principles methods to investigate how oxygen vacancy defects affect the optical properties of YBa₂Cu₃O_7-δ (0 < δ < 1), a high-temperature superconductor with potential applications in optical detectors. We calculated the electronic structure of YBa₂Cu₃O_7-δ with different amounts of oxygen vacancies at three different sites: Cu-O chains, CuO₂ planes, and apical oxygens. The formation energy calculations support the formation of oxygen vacancies in the Cu-O chain at higher concentrations of vacancy defects, with a preference for alignment in the same chain. The presence of oxygen vacancies affects the optical absorption peak of YBa₂Cu₃O_7-δ in

SUBMITTER: Liu G 

PROVIDER: S-EPMC10283493 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature