6533b7dbfe1ef96bd12713ad

RESEARCH PRODUCT

Ab initio Calculations of Bulk and (001) Surface F-centers in ABO3 Perovskites

A. I. PopovR. I. Eglitis

subject

Surface (mathematics)Delocalized electronMaterials scienceCondensed matter physicsAb initio quantum chemistry methodsElectronk-nearest neighbors algorithmPerovskite (structure)Bulk crystal

description

We analyzed systematic trends in BaTiO 3, SrTiO 3 , PbZrO 3 and SrZrO 3 bulk as well as very rarely performed (001) surface F-center ab initio calculations. The nearest neighbor atomic displacements around the bulk F-center in the ABO 3 perovskites are considerably smaller than the relevant neighbor atomic displacements around the (001) surface $F$ -centers. The $F$ -center electrons are more delocalized for the ABO 3 perovskite (001) surface $F$ -center than for the bulk $F$ -center. Our calculated formation energy differences between the BaTiO 3 , SrTiO 3 , PbZrO 3 and SrZrO 3 bulk and its (001) surface $F$ -centers triggers the $F$ -center segregation from the bulk crystal towards the ABO 3 perovskite (001) surface.

yearjournalcountryeditionlanguage
2021-05-192021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT)
https://doi.org/10.1109/elit53502.2021.9501142