0000000000383230
AUTHOR
A. I. Popov
Ab initio Calculations of Bulk and (001) Surface F-centers in ABO3 Perovskites
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 AB…
Fabrication and characterization of magnetic FePt nanoparticles prepared by extraction–pyrolysis method
We are grateful to Prof. E. Kotomin for useful discussions. The research leading to these results has received funding from the ERAF (2017) Project, while A. I. Popov thanks IMIS-2 for the funding support.