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.
Oxy- gen vacancy formation energy in metal oxides: High- throughput computational studies and machine-learning predictions
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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.