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- Title
Strong Spin-Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites.
- Authors
Akamatsu, Hirofumi; Kumagai, Yu; Oba, Fumiyasu; Fujita, Koji; Tanaka, Katsuhisa; Tanaka, Isao
- Abstract
First-principles calculations reveal that in divalent europium perovskites Eu MO3 ( M = Ti, Zr, and Hf), antiferromagnetic superexchange interactions via nd states of the B-site M cations ( n = 3, 4, and 5, respectively) are enhanced by rotations of the MO6 octahedra. The octahedral rotations involved in a structural change from cubic $ Pm{\bar 3}m $ to orthorhombic Pbnm structures not only reduce energy gaps between the Eu 4f and M nd bands but also point the M nd orbitals at the Eu sites, leading to a significant overlap between the M nd and Eu 4f orbitals. These results reveal that the octahedral rotations are indispensable for antiferromagnetic ordering observed for EuZrO3 and EuHfO3, and put these perovskites into a class of materials exhibiting a novel type of strong coupling between their magnetism and octahedral rotations.
- Publication
Advanced Functional Materials, 2013, Vol 23, Issue 15, p1864
- ISSN
1616-301X
- Publication type
Article
- DOI
10.1002/adfm.201202477