Density functional study on redox energetics of LaMO{sub 3−δ} (M=Sc–Cu) perovskite-type oxides

Journal Article · Fri Jan 15 04:00:00 EST 2016 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/J.JSSC.2015.10.013· OSTI ID:22573993

Pishahang, Mehdi ^[1]; Erik Mohn, Chris; Stølen, Svein ^[2]

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1. SINTEF Materials and Chemistry, Sustainable Energy Technologies, P.O. Box 124, Blindern, NO-0314 Oslo (Norway)
2. Department of Chemistry and Centre for Materials and Nanotechnology, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo (Norway)

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.

• OSTI ID: 22573993
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Vol. 233; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
APPROXIMATIONS
DEFECTS
DENSITY
DENSITY FUNCTIONAL METHOD
ENTHALPY
INTERACTIONS
OXIDATION
OXIDES
OXYGEN
PEROVSKITE
RARE EARTHS