6533b832fe1ef96bd129a174
RESEARCH PRODUCT
Radiation defects in complex perovskite solid solutions
Eugene A. KotominEugene A. KotominOnise ShariaYu. A. MastrikovYu. A. MastrikovMaija M. KukljaJoachim Maiersubject
Nuclear and High Energy PhysicsMaterials scienceChemical physicsComputational chemistrySchottky diodeDensity functional theoryRadiationInstrumentationSolid solutionPerovskite (structure)description
Abstract First principles density functional theory (DFT) based modeling is performed to explore formation energies of a series of point cation and oxygen defects, Frenkel and Schottky disorder, as well as structural disorder in Ba1−xSrxCo1−yFeyO3−δ (BSCF) perovskite solid solutions. The results are compared with previous studies on a prototype SrTiO3 perovskite. It is shown that BSCF permits accommodation of a high concentration of defects and cation clusters but not antisite defects.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-05-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |