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Author Pishahang, Mehdi ♦ Erik Mohn, Chris ♦ Stølen, Svein
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ APPROXIMATIONS ♦ DEFECTS ♦ DENSITY ♦ DENSITY FUNCTIONAL METHOD ♦ ENTHALPY ♦ INTERACTIONS ♦ OXIDATION ♦ OXIDES ♦ OXYGEN ♦ PEROVSKITE ♦ RARE EARTHS
Abstract This study evaluates the redox energetics of LaMO{sub 3−δ} (M=Sc–Cu) perovskite-type oxides via generalized gradient approximation (GGA) to DFT. Two different approaches to redox energetics of oxygen deficient perovskites of strongly non-stoichiometric (δ=0.5) and dilute defect limits (δ→0) are studied. In the first approach the enthalpies of oxidation are calculated using the stoichiometric end-compounds of LaMO{sub 3} and LaMO{sub 2.5}. The most common structures for the reduced lanthanides and strontides similar to the ones experimentally reported for SrMnO{sub 2.5}, SrFeO{sub 2.5}, and LaNiO{sub 2.5} are considered. The second approach to the oxidation enthalpies termed (δ→0) follow the trend observed experimentally. This approach represents the experimental conditions of the measured oxygen enthalpies, and is hampered less by the artificial features due to spurious self-interaction errors in GGA.
ISSN 00224596
Educational Use Research
Learning Resource Type Article
Publisher Date 2016-01-15
Publisher Place United States
Journal Journal of Solid State Chemistry
Volume Number 233


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