First-principles study of oxygen vacancies in LiNbO₃-type ferroelectrics.

ABSTRACT: LiNbO₃-type ferroelectric oxides, as an important class of non-centrosymmetric compounds, have received great attention due to their important and rich properties. Although oxygen vacancies are widely present, studies of them in LiNbO₃-type ferroelectric oxides are rare. In this article, we consider three representative LiNbO₃-type ferroelectric oxide materials LiNbO₃, ZnTiO₃ and ZnSnO₃ to study the impact of oxygen vacancy doping using first principles calculations. LiNbO₃ and ZnTiO₃ have ferroelectrically active cations Nb⁵⁺ and Ti⁴⁺, while ZnSnO₃ does not have ferroelectrically active cations. The distribution of the oxygen vacancy induced electrons are quite differen

SUBMITTER: Li J 

PROVIDER: S-EPMC10946246 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature