Antiferromagnetic superexchange via 3d states of titanium in EuTiO3 as seen from hybrid Hartree-Fock density functional calculations

被引：114

作者：

Akamatsu, Hirofumi ^{[1
]}

Kumagai, Yu ^{[1
]}

Oba, Fumiyasu ^{[1
]}

Fujita, Koji ^{[2
]}

Murakami, Hideo ^{[2
]}

Tanaka, Katsuhisa ^{[2
]}

Tanaka, Isao ^{[1
]}

机构：

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

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

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 21期

关键词：

MAGNETIC-PROPERTIES;

D O I：

10.1103/PhysRevB.83.214421

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A superexchange mechanism between Eu2+ 4f spins via the 3d states of nonmagnetic Ti4+ ions is proposed through first-principles calculations based on a hybrid Hartree-Fock density functional approach to explain G-type antiferromagnetism in EuTiO3. This mechanism is supported by systematic calculations for related Eu2+-based perovskite oxides. In EuTiO3, the competition between the antiferromagnetic superexchange and an indirect ferromagnetic exchange via the Eu 5d states leads to a delicate balance between antiferromagnetic and ferromagnetic phases. The superexchange mechanism involving the Ti 3d states hints at the microscopic origin of the strong spin-lattice coupling in EuTiO3.

引用

页数：6

共 35 条

[1] NEW APPROACH TO THE THEORY OF SUPEREXCHANGE INTERACTIONS [J].