Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2012-03-25
Physics
Condensed Matter
Strongly Correlated Electrons
Scientific paper
10.1103/PhysRevB.85.134419
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.
Iitaka Toshiaki
Laskowski Robert
Li Zhi
Tohyama Takami
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