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Motivated by recent discovery of ferromagnetism in cubic perovskite BaFeO3under small magnetic field, we investigate spin order in BaFeO3 andisostructual SrFeO3 by the first principles calculation. The on-site Coulomband exchange interactions are necessary for the helical spin order consistentwith experiments. SrFeO3 exhibits stable G-type helical order, while A- andG-type helical orders in BaFeO3 are almost degenerate at short propagatingvector with tiny energetic barrier with respect to ferromagnetic spin order,explaining ferromagnetism under small field. The results are consistent withmodel calculation where negative charge-transfer energy is explicitly takeninto account.

First Principles Calculation of Helical Spin Order in Iron Perovskite SrFeO3 and BaFeO3