0000000000383230

AUTHOR

A. I. Popov

showing 2 related works from this author

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

2021

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…

Surface (mathematics)Delocalized electronMaterials scienceCondensed matter physicsAb initio quantum chemistry methodsElectronk-nearest neighbors algorithmPerovskite (structure)Bulk crystal2021 IEEE 12th International Conference on Electronics and Information Technologies (ELIT)
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Fabrication and characterization of magnetic FePt nanoparticles prepared by extraction–pyrolysis method

2018

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.

Materials scienceAlloyNanoparticleExtraction–pyrolysis methodGeneral ChemistryCoercivityHematiteengineering.material010402 general chemistry01 natural sciencesFe/Pt composition0104 chemical scienceschemistry.chemical_compoundTetragonal crystal systemCarbonyl ironFePt alloychemistryvisual_artPhase (matter)visual_art.visual_art_mediumengineering:NATURAL SCIENCES:Physics [Research Subject Categories]High magnetic coercivityHexachloroplatinateNuclear chemistry
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