Oxygen vacancy-assisted high ionic conductivity in perovskite LaCoO3− (δ = 1/3) thin film: A first-principles-based study

Ionic conductivity of perovskite LaCoO3 measured by oxygen permeation technique

Ultrafast Atomic Layer-by-Layer Oxygen Vacancy-Exchange Diffusion in Double-Perovskite LnBaCo2O5.5+δ Thin Films

Surface exchange and oxygen vacancy diffusion dynamics were studied in double-perovskites LnBaCo2O5.5+δ (LnBCO) single-crystalline thin films (Ln = Er, Pr; -0.5 < δ < 0.5) by carefully monitoring the resistance changes under a switching flow of oxidizing gas (O2) and reducing gas (H2) in the temperature range of 250 ~ 800 °C. A giant resistance change ΔR by three to four orders of magnitude in ...

First-principles study of vacancy-assisted impurity diffusion in ZnO

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First principles study of oxygen vacancy defects in tantalum pentoxide

First principles total energy calculations were performed to characterize oxygen vacancy defects in tantalum pentoxide (Ta2O5). A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. Results indicate that O vacancies in Ta2O5 can be broadly classified based on their location in the lattice. One type of vacancy that occupies the ‘‘in-plane’’ sites displays de...

First principles study of oxygen vacancy migration in tantalum pentoxide

First principles total energy calculations were performed in order to determine oxygen vacancy migration energies in Ta2O5 . A simplified version of the crystalline orthorhombic phase of Ta2O5 was used in this study. O vacancies in the chosen model of Ta2O5 can be broadly classified into ‘cap’ and ‘in-plane’ sites based on their location in the lattice. The cap type of vacancies display the lar...