Tendencies in ABO<sub>3</sub> Perovskite and SrF<sub>2</sub>, BaF<sub>2</sub> and CaF<sub>2</sub> Bulk and Surface <i>F</i>-Center Ab Initio Computations at High Symmetry Cubic Structure

oleh: Roberts I. Eglitis, Juris Purans, Anatoli I. Popov, Ran Jia

Format: Article
Diterbitkan: MDPI AG 2021-10-01

Deskripsi

We computed the atomic shift sizes of the closest adjacent atoms adjoining the (001) surface <i>F</i>-center at ABO<sub>3</sub> perovskites. They are significantly larger than the atomic shift sizes of the closest adjacent atoms adjoining the bulk <i>F</i>-center. In the ABO<sub>3</sub> perovskite matrixes, the electron charge is significantly stronger confined in the interior of the bulk oxygen vacancy than in the interior of the (001) surface oxygen vacancy. The formation energy of the oxygen vacancy on the (001) surface is smaller than in the bulk. This microscopic energy distinction stimulates the oxygen vacancy segregation from the perovskite bulk to their (001) surfaces. The (001) surface <i>F</i>-center created defect level is nearer to the (001) surface conduction band (CB) bottom as the bulk <i>F</i>-center created defect level. On the contrary, the SrF<sub>2</sub>, BaF<sub>2</sub> and CaF<sub>2</sub> bulk and surface <i>F</i>-center charge is almost perfectly confined to the interior of the fluorine vacancy. The shift sizes of atoms adjoining the bulk and surface <i>F</i>-centers in SrF<sub>2</sub>, CaF<sub>2</sub> and BaF<sub>2</sub> matrixes are microscopic as compared to the case of ABO<sub>3</sub> perovskites.