Arsenic-bridged antiferromagnetic superexchange interactions in LaFeAsO

被引：224

作者：

Ma, Fengjie ^{[1
,2
]}

Lu, Zhong-Yi ^{[2
]}

Xiang, Tao ^{[1
,3
]}

机构：

[1] Chinese Acad Sci, Inst Theoret Phys, Beijing 100190, Peoples R China

[2] Renmin Univ China, Dept Phys, Beijing 100872, Peoples R China

[3] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 22期

关键词：

ab initio calculations; antiferromagnetic materials; band structure; ground states; iron compounds; lanthanum compounds; magnetic moments; magnetic structure; neutron diffraction; solid-state phase transformations; superexchange interactions;

D O I：

10.1103/PhysRevB.78.224517

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

From the first-principles calculations, we have studied the electronic and magnetic structures of LaFeAsO. It is found that a large magnetic moment of similar to 2.6 mu(B) is located around each Fe ion, embedded in the environment of itinerant electrons. In the ground state, these local Fe moments are in collinearly antiferromagnetic order, resulting from the interplay between the strong nearest- and next-nearest-neighbor superexchange antiferromagnetic interactions bridged by As atoms. The structure transition observed by the neutron scattering is shown to be magnetically driven. Our study suggests that the antiferromagnetic fluctuation plays an important role in Fe-based superconductors. This sheds light on the understanding of the pairing mechanism in these materials.

引用

页数：6

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