Strong spin-lattice coupling through oxygen octahedral rotation in divalent europium perovskites

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

研究成果: Contribution to journalArticle査読

27 被引用数 (Scopus)

抄録

First-principles calculations reveal that in divalent europium perovskites EuMO3 (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 Pm3̄m 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.

本文言語英語
ページ(範囲)1864-1872
ページ数9
ジャーナルAdvanced Functional Materials
23
15
DOI
出版ステータス出版済み - 4 19 2013
外部発表はい

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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