Concentration-dependent oxygen vacancy formation energies in doped CaMnO3, referenced to the equilibrium vacancy concentration, align with experimental reduction enthalpies and enable better screening for thermochemical energy storage materials.
Efficient itera- tive schemes for ab initio total-energy calculations us- ing a plane-wave basis set
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Oxygen vacancies beyond the dilute limit in doped CaMnO3 perovskites and implications for screening materials in thermochemical applications
Concentration-dependent oxygen vacancy formation energies in doped CaMnO3, referenced to the equilibrium vacancy concentration, align with experimental reduction enthalpies and enable better screening for thermochemical energy storage materials.