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

Abstract

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

References in corpus (2)

• Versatile helimagnetic phases under magnetic fields in cubic perovskite SrFeO3
• Helicoidal ordering in iron perovskites

Cited by in corpus (8)

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• Pressure Induced Ferromagnetism in Cubic Perovskite SrFeO3 and BaFeO3
• High-pressure synthesis of an unusual antiferromagnetic metal CaCoO${}_3$ with GdFeO${}_3$-type perovskite structure
• Impact of oxygen doping and oxidation state of iron on the electronic and magnetic properties of BaFeO$_{3-δ}
• Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO${}_{\text{3}}$ and vacancy-ordered monoclinic BaFeO${}_{\text{2.67}}$
• Possible helimagnetic order in Co4+-containing perovskites Sr1-xCaxCoO3
• Magnetic properties of Ruddlesden-Popper phases Sr${}_{3-x}$Y${}_x$(Fe${}_{1.25}$Ni${}_{0.75}$)O${}_{7-\delta }$: A combined experimental and theoretical investigation