title: Crystal and electronic structure and magnetic properties of divalent europium perovskite oxides EuMO3 (M = Ti, Zr, and Hf): experimental and first-principles approaches.
abstract: A comparative study of the crystal and electronic structure and magnetism of divalent europium perovskite oxides EuMO(3) (M = Ti, Zr, and Hf) has been performed on the basis of both experimental and theoretical approaches playing complementary roles. The compounds were synthesized via solid-state reactions. EuZrO(3) and EuHfO(3) have an orthorhombic structure with a space group Pbnm at room temperature contrary to EuTiO(3), which is cubic at room temperature. The optical band gaps of EuZrO(3) and EuHfO(3) are found to be about 2.4 and 2.7 eV, respectively, much larger than that of EuTiO(3) (0.8 eV). On the other hand, the present compounds exhibit similar magnetic properties characterized by paramagnetic-antiferromagnetic transitions at around 5 K, spin flop at moderate magnetic fields lower than 1 T, and the antiferromagnetic nearest-neighbor and ferromagnetic next-nearest-neighbor exchange interactions. First-principles calculations based on a hybrid Hartree-Fock density functional approach yield lattice constants, band gaps, and magnetic interactions in good agreement with those obtained experimentally. The band gap excitations are assigned to electronic transitions from the Eu 4f to Mnd states for EuMO(3) (M = Ti, Zr, and Hf and n = 3, 4, and 5, respectively).
authors.affiliation: Department of Materials Science and Engineering, Graduate School of Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan. hirofumi.akamatsu@kt4.ecs.kyoto-u.ac.jp
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Akamatsu
authors.forename: Koji
authors.initials: K
authors.lastname: Fujita
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Hayashi
authors.forename: Takahiro
authors.initials: T
authors.lastname: Kawamoto
authors.forename: Yu
authors.initials: Y
authors.lastname: Kumagai
authors.forename: Yanhua
authors.initials: Y
authors.lastname: Zong
authors.forename: Koji
authors.initials: K
authors.lastname: Iwata
authors.forename: Fumiyasu
authors.initials: F
authors.lastname: Oba
authors.forename: Isao
authors.initials: I
authors.lastname: Tanaka
authors.forename: Katsuhisa
authors.initials: K
authors.lastname: Tanaka