Published May 1, 2014
| Version v1
Journal article
Radiation defects in complex perovskite solid solutions
- 1. Materials Science and Engineering Dept., University of Maryland, College Park (United States)
- 2. Max Planck Institute for Solid State Research, Heisenbergstr. 1, 70569 Stuttgart (Germany)
- 3. Institute for Solid State Physics, University of Latvia, Riga (Latvia)
Description
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
Availability note (English)
Available from http://dx.doi.org/10.1016/j.nimb.2013.08.068Additional details
Identifiers
- DOI
- 10.1016/j.nimb.2013.08.068;
- PII
- S0168-583X(14)00032-9;
Publishing Information
- Journal Title
- Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms
- Journal Volume
- 326
- Journal Page Range
- p. 243-246
- ISSN
- 0168-583X
- CODEN
- NIMBEU
Conference
- Title
- 17. international conference on radiation effects in insulators (REI)
- Acronym
- REI-2013
- Dates
- 30 Jun - 5 Jul 2013
- Place
- Helsinki (Finland)
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 46023570
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- CATIONS; DENSITY FUNCTIONAL METHOD; FORMATION HEAT; INDIUM COMPLEXES; OXYGEN; PEROVSKITE; SIMULATION; SOLID SOLUTIONS; STRONTIUM TITANATES
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; CALCULATION METHODS; CHARGED PARTICLES; COMPLEXES; DISPERSIONS; ELEMENTS; ENTHALPY; HOMOGENEOUS MIXTURES; IONS; MINERALS; MIXTURES; NONMETALS; OXIDE MINERALS; OXYGEN COMPOUNDS; PEROVSKITES; PHYSICAL PROPERTIES; REACTION HEAT; SOLUTIONS; STRONTIUM COMPOUNDS; THERMODYNAMIC PROPERTIES; TITANATES; TITANIUM COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; VARIATIONAL METHODS
Optional Information
- Copyright
- Copyright (c) 2014 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.