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This paper shows that the oxygen vacancies observed experimentally in thinfilms of LaCoO3 subject to tensile strain are thermodynamically stableaccording to ab initio calculations. By using DFT calculations, we show thatoxygen vacancies on the order of 6 % forming chains perpendicular to the (001)direction are more stable than the stoichiometric solution. These lead tomagnetic Co2+ ions surrounding the vacancies that couple ferromagnetically. Theremaining Co3+ cations in an octahedral environment are non magnetic. The gapleading to a ferromagnetic insulating phase occurs naturally and we provide asimple ionic picture to explain the resulting electronic structure.

Ferromagnetic and insulating behavior of LaCoO3 films grown on a (001) SrTiO3 substrate. A simple ionic picture explained ab initio