Study of the magnetic and electronic properties of the Fe4N with pressure

被引：14
作者：
Rebaza, A. V. Gil [2 ]
Desimoni, J. [1 ,2 ]
Peltzer y Blanca, E. L. [3 ]
机构：
[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Fis, RA-1900 La Plata, Argentina
[2] Consejo Nacl Invest Cient & Tecn, Inst Fis Plata, RA-1033 Buenos Aires, DF, Argentina
[3] Natl Univ La Plata, Fac Ingn, IFLYSIB CONICET, GEMyDE, RA-1900 La Plata, Argentina
来源：
PHYSICA B-CONDENSED MATTER | 2009年 / 404卷 / 18期
关键词：
Ab-initio calculations; Iron nitride; Magnetic properties; Pressure effects; GAMMA-FE4N; NITRIDES;
D O I：
10.1016/j.physb.2009.06.130
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
In the present work, we report ab-initio studies of the magnetic property variations with pressure of both iron sites in the structure of Fe4N, using full-potential linearized augmented plane wave method and the Perdew-Burke-Ernzerhof functional and generalized gradient approximation to describe the exchange-correlation potential are reported. The results show that the magnetic moment of Fel is almost constant while the magnetic moment of Fell presents a discontinuity when the lattice parameter is varied. This is reflected in the compression of the spin up and down energy bands to different concentration points. The variation in the Fell magnetization arises mainly from changes in the d(xy), d(xz), d(yz) and d(x2-y2) orbitals. (C) 2009 Elsevier B.V. All rights reserved.
引用
收藏
页码：2872 / 2875
页数：4
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