Strong Spin-Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites

被引：42

作者：

Akamatsu, Hirofumi ^{[1
]}

Kumagai, Yu ^{[1
,2
]}

Oba, Fumiyasu ^{[1
]}

Fujita, Koji ^{[3
]}

Tanaka, Katsuhisa ^{[3
]}

Tanaka, Isao ^{[1
]}

机构：

[1] Kyoto Univ, Dept Mat Sci & Engn, Sakyo Ku, Kyoto 6068501, Japan

[2] Swiss Fed Inst Technol, Dept Mat, CH-8093 Zurich, Switzerland

[3] Kyoto Univ, Dept Chem Mat, Nishikyo Ku, Kyoto 6158510, Japan

来源：

ADVANCED FUNCTIONAL MATERIALS | 2013年 / 23卷 / 15期

关键词：

first-principles calculations; perovskites; superexchange interaction; ELECTRONIC-STRUCTURE; FERROELECTRICITY;

D O I：

10.1002/adfm.201202477

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 $ 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.

引用

页码：1864 / 1872

页数：9

共 50 条

[1] Crystal and Electronic Structure and Magnetic Properties of Divalent Europium Perovskite Oxides EuMO3 (M = Ti, Zr, and Hf): Experimental and First-Principles Approaches [J].