Combined Density Functional Theory and Molecular Dynamics Study of Sm0.75A0.25Co1-xMnxO2.88 (A=Ca, Sr; x=0.125, 0.25) Cathode Material for Next Generation Solid Oxide Fuel Cell: data

Emilia Olsson, Jonathon Cottom, Xavier Aparicio-Anglès & Nora H De Leeuw
Sm0.75A0.25MnxCo1-xO2.88 (A = Ca, or Sr, x=0.125, or 0.25) is investigated as a potential new cathode material to substitute the traditional lanthanum–strontium manganate for intermediate temperature SOFCs. Using a combination of density functional theory calculations and molecular dynamics simulations, the electronic structure, electronic and ionic conductivity were evaluated. The data described here are the ASCII files containing the Bader charges, magnetic moments, partial density of states, electronic conductivity at different temperatures, mean square displacement that...
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