DFT+U Oxygen Vacancy Formation Energies of La(1-x)Sr(x)Fe(1-y)Co(y)O(3-δ) Perovskites across the Full Sr/Co Composition Range
Year: 2026
Type: dataset
Abstract: This dataset contains spin-polarized DFT+U (PBE+U, VASP/PAW) total energies, formation energies and single oxygen vacancy formation energies for 81 La₈₋ₓSrₓFe₈₋ᵧCoᵧO₂₄ compositions, spanning Sr and Co substitution from 0 to 8 in a 2 × 1 × 1 perovskite supercell (40 atoms). For each composition, the file lists the total and formation energies of the stoichiometric (O₂₄) and the single-vacancy (O₂₃) supercells, together with the resulting vacancy formation energy, E_vac = E(O₂₃) + ½E(O₂) − E(O₂₄). All calculations use the same computational settings as Alizadeh et al., Materials Advances (2026), DOI: 10.1039/d6ma01169a: 520 eV cut-off, Γ-centred 3 × 5 × 5 k-mesh, full relaxation without symmetry constraints, and forces converged below 0.03 eV/Å. The data map how A-site Sr substitution and B-site Co substitution jointly affect oxygen vacancy formation in La–Sr–Fe–Co–O air electrode materials for solid oxide cells. The file is a semicolon-separated CSV, with all energies in eV per supercell.
Authors: Paul, Jean-Francois, Goel, Parul
Institution: Université de Lille
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Funder: European Commission
OpenAlex ID: W7223025331