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

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

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25 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)1864-1872
Number of pages9
JournalAdvanced Functional Materials
Volume23
Issue number15
DOIs
Publication statusPublished - Apr 19 2013
Externally publishedYes

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All Science Journal Classification (ASJC) codes

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

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