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Position Preference And Diffusion Path Of An Oxygen Ion In Apatite-Type Lanthanum Silicate La9.33si6o26: A Density Functional Study, Ting Liao, Taizo Sasaki, Shigeru Suehara, Ziqi Sun

Australian Institute for Innovative Materials - Papers

Using density functional theory, we investigated the position preference and diffusion mechanisms of interstitial oxygen ions in lanthanum silicate La_9.33Si₆O₂₆, which is an apatite-structured oxide and a promising candidate electrolyte material for solid oxide fuel cells. The reported lanthanum vacancies were explicitly taken into account by theoretically determining their arrangement with a supercell model. The most stable structures and the formation energies of oxygen interstitials were determined for each charged state. It was found that the double-negatively charged state is stable over a wide range of the Fermi level, and that the excess oxygen …