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.
Oxygen vacancy diffusion in rutile TiO 2: Insight from deep neural network potential simulations
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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.