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首页> 外文期刊>Advanced Functional Materials >Strong Spin-Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites
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Strong Spin-Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites

机译：二价Euro钙钛矿中氧八面体旋转的强自旋-晶格耦合。

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摘要

First-principles calculations reveal that in divalent europium perovskites EuMO_3 (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 MO_6 octahedra. The octahedral rotations involved in a structural change from cubic Pm3m 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 EuZrO_3 and EuHfO_3, and put these perovskites into a class of materials exhibiting a novel type of strong coupling between their magnetism and octahedral rotations.
机译：第一性原理计算表明，在二价钙钛矿型EuMO_3（M = Ti，Zr和Hf）中，通过B位M阳离子的n位态（分别为n，3、4和5）增强反铁磁超交换相互作用。 MO_6八面体的旋转。八面体旋转涉及从立方Pm3m到正交Pbnm结构的变化，不仅减小了Eu 4f和Mnd波段之间的能隙，而且将Mnd轨道指向Eu位置，从而导致Mnd和Mnd之间显着重叠。欧盟4f轨道。这些结果表明，八面体旋转对于EuZrO_3和EuHfO_3的反铁磁有序化是必不可少的，并将这些钙钛矿放入一类材料中，这些材料在其磁性和八面体旋转之间表现出新型的强耦合。

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  • 来源
    《Advanced Functional Materials》 |2013年第15期|1864-1872|共9页
  • 作者

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

  • 作者单位

    Department of Materials Science and Engineering Kyoto University Sakyo, Kyoto, 606-8501, Japan;

    Department of Materials Science and Engineering Kyoto University Sakyo, Kyoto, 606-8501, Japan,Department of Materials, ETH Zurich Wolfgang-Pauli-Strasse, Zurich 8093, Switzerland;

    Department of Materials Science and Engineering Kyoto University Sakyo, Kyoto, 606-8501, Japan;

    Department of Materials, ETH Zurich Wolfgang-Pauli-Strasse, Zurich 8093, Switzerland;

    Department of Materials, ETH Zurich Wolfgang-Pauli-Strasse, Zurich 8093, Switzerland;

    Department of Materials Science and Engineering Kyoto University Sakyo, Kyoto, 606-8501, Japan;

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