Matches in SemOpenAlex for { <https://semopenalex.org/work/W2036704053> ?p ?o ?g. }
- W2036704053 abstract "The phase stability of LaMnO${}_{3}$ with respect to its competing oxides is studied using hybrid-exchange density functional theory (DFT) as implemented in crystal09. The underpinning DFT total-energy calculations are embedded in a thermodynamic framework that takes optimal advantage of error cancellation within DFT. It has been found that by using the ab initio thermodynamic techniques described here, the standard Gibbs formation energies can be calculated to a significantly greater accuracy than was previously reported (a mean error of 1.6% with a maximum individual error of $ensuremath{-}$3.0%). This is attributed to both the methodology for isolating the chemical potentials of the reference states, as well as the use of the Becke, three-parameter, Lee-Yang-Parr (B3LYP) functional to thoroughly investigate the ground-state energetics of the competing oxides." @default.
- W2036704053 created "2016-06-24" @default.
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- W2036704053 date "2011-08-30" @default.
- W2036704053 modified "2023-10-16" @default.
- W2036704053 title "Thermodynamic stability of LaMnO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst" @default.
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- W2036704053 doi "https://doi.org/10.1103/physrevb.84.085137" @default.
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