Antiferromagnetic superexchange via 3d states of titanium in EuTiO 3 as seen from hybrid Hartree-Fock density functional calculations

Hirofumi Akamatsu, Yu Kumagai, Fumiyasu Oba, Koji Fujita, Hideo Murakami, Katsuhisa Tanaka, Isao Tanaka

Research output: Contribution to journalArticlepeer-review

82 Citations (Scopus)


A superexchange mechanism between Eu2+ 4f spins via the 3d states of nonmagnetic Ti4+ ions is proposed through first-principles calculations based on a hybrid Hartree-Fock density functional approach to explain G-type antiferromagnetism in EuTiO3. This mechanism is supported by systematic calculations for related Eu2+-based perovskite oxides. In EuTiO3, the competition between the antiferromagnetic superexchange and an indirect ferromagnetic exchange via the Eu 5d states leads to a delicate balance between antiferromagnetic and ferromagnetic phases. The superexchange mechanism involving the Ti 3d states hints at the microscopic origin of the strong spin-lattice coupling in EuTiO3.

Original languageEnglish
Article number214421
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number21
Publication statusPublished - Jun 15 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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