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

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 forms the base of the oxygen diffusion coefficients, and oxygen migration activation energy. Calculations of the ionic conductivities from the oxygen diffusion coefficients are also included. Calculations were carried out using the Vienna Ab Initio Simulation Package (VASP), and DL_POLY 4 as outlined in the manuscript.