Theoretical study on the electronic structures and magnetism of Fe3Si intermetallic compound

被引：24

作者：

Ma, R. ^{[1
,2
,3
]}

Xie, Q. ^{[1
,3
]}

Huang, J. ^{[1
,3
]}

Yan, W. Y. ^{[1
]}

Guo, X. T. ^{[1
]}

机构：

[1] Guizhou Univ, Coll Sci, Guiyang 550025, Peoples R China

[2] Guizhou Univ, Coll Mat & Met, Guiyang 550025, Peoples R China

[3] Guizhou Univ, Inst Adv Optoelect Mat & Technol, Guiyang 550025, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2013年 / 552卷

基金：

中国国家自然科学基金;

关键词：

Fe3Si intermetallic compounds; First principle methods; Electronic structures; Magnetism; SITE PREFERENCE; TRANSITION; EXCHANGE;

D O I：

10.1016/j.jallcom.2012.10.079

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic structures and magnetism of Fe3Si intermetallic compounds have been investigated by using first principle methods based on plane-wave pseudo-potential theory. The calculated cohesive energy and heat of formation indicated that Fe3Si intermetallic compounds have the strong alloying ability and high structural stability. The calculation of band structure shows that the Fe3Si has characteristics of metal, whose bonding modes are covalence bond and metallic bond. Ferromagnetic properties of it are attributed to the 3d states of the Fe atoms. The difference in local moments of Fe[A,C] and Fe[B] is due to the exchange interaction between Fe[A,C] and Fe[B] and the electrons transfer from Fe[B] atoms to Fe[A,C] atoms. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：324 / 328

页数：5

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