First principles calculations of the magnetic properties of Fe-N systems

被引：10

作者：

Li, Dan ^{[1
]}

Roh, Jong Wook ^{[1
]}

Jeon, Kye Jin ^{[1
]}

Gu, You Song ^{[2
]}

Lee, Wooyoung ^{[1
]}

机构：

[1] Yonsei Univ, Dept Mat Sci & Engn, Seoul 120749, South Korea

[2] Univ Sci & Technol Beijing, Dept Mat Phys & Chem, Beijing 100083, Peoples R China

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2008年 / 245卷 / 11期

关键词：

D O I：

10.1002/pssb.200844090

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report the results of the first principles calculations performed in order to investigate the electronic and magnetic properties of the Fe-N systems and to clarify the origin of giant magnetic moments in Fe-N systems. After geometrical optimization, the densities of states have been evaluated with atom resolved band populations and magnetic moments. By examining Fe-N bond lengths in the Fe-N systems, it was found that there is a linear relationship between Fe-N bond lengths and atomic magnetic moments. Our results demonstrate that the existence of N atoms can affect charge transfer between the 4s, 4p and 3d bands of Fe atoms and is responsible for the change in magnetic moments. (C) 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：2581 / 2585

页数：5

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