A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)
Résumé
This study systematically investigates the vacancy formation energy, diffusivity, and ionic conductivity of the Ln2NiO4+δ (Ln=La, Nd, Pr, and δ=0.125) compound using the ab initio approach. Specifically, the impact of thermal expansion on the oxygen transport properties is considered, using a combination of quasi-harmonic approximation (QHA) and a linear regression model to study and reproduce the temperature-dependent properties of Ln2NiO4+δ. Overall, the predictions are in excellent agreement with previous theoretical studies in the literature. It is confirmed that the ionic transport properties of the Ln2NiO4+δ are not dominated by oxygen vacancy diffusion due to the high vacancy formation energy. Additionally, the interstitialcy
Domaines
Matériaux
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