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
收藏
页码：2581 / 2585
页数：5
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