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Cobaltates have rich spin-states and diverse properties. Using spin-statepictures and firstprinciples calculations, here we study the electronicstructure and magnetism of the mixed-valent double perovskite YBaCo2O6. We findthat YBaCo2O6 is in the formal intermediate-spin (IS) Co3+/low-spin (LS) Co4+ground state. The hopping of eg electron from IS-Co3+ to LS-Co4+ via doubleexchange gives rise to a ferromagnetic half-metallicity, which well accountsfor the recent experiments. The reduction of both magnetization and Curietemperature by oxygen vacancies is discussed, aided with Monte Carlosimulations. We also explore several other possible spin-states and theirinteresting electronic/magnetic properties. Moreover, we predict that a volumeexpansion more than 3% would tune YBaCo2O6 into the high-spin (HS) Co3+/LS Co4+ferromagnetic state and simultaneously drive a metal-insulator transition.Therefore, spin-states are a useful parameter for tuning the materialproperties of cobaltates.

Ferromagnetic half-metallicity in YBaCo2O6 and spin-states driven metal-insulator transition