The properties of many oxide-based materials are strongly coupled to the formation and diffusion of oxygen vacancies. Characterizing oxygen vacancies experimentally, especially in thin-films that are essential for making devices, is a challenging task that requires access to sophisticated aberration-corrected (scanning-) transmission electron microscopes. As a result, defect concentrations and diffusion pathways are often determined theoretically with energy profiles obtained from atomistic simulations. Given the impact of vacancies on the properties of oxides, the ability to calculate defect energetics accurately have become a key undertaking. In the present work we discuss the application of the Diffusion Quantum Monte Carlo (DMC) method, an ab-initio many-body method, to study the formation and diffusion of oxygen vacancies in LaFeO3 and SrFeO3 and the superlattice (LaFeO3)2/(SrFeO3).

Formation and diffusion of oxygen vacancies in complex transition-metal oxides from diffusion quantum Monte Carlo

253rd National Meeting (2017)

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