[20a-B204-1~11] 6.3 Oxide electronics

△ [20a-B204-1] First-principles calculations of shear plane structures and oxygen vacancy behavior in rutile TiO₂

〇(M2)Masaki Ninomiya¹, Tetsuya Tohei¹, Yusuke Hayashi¹, Akira Sakai¹ (1.Osaka Univ.)

Keywords:first-principles calculations, crystallographic shear plane, oxygen vacancy

Rutile TiO₂ is a versatile material, and it is known that oxygen vacancies in TiO₂ accumulate and align to form surface defects called shear planes, which have a significant effect on physical properties. Therefore, it is essential to obtain knowledge of the behavior of oxygen vacancies at and near the shear planes formed in TiO₂ to design better devices. In this study, we aimed to clarify the shear surface structure and the oxygen vacancy behavior in the vicinity of the shear surface in rutile TiO₂ using the first-principles calculation method.