Fe magnetic moment formation and exchange interaction in Fe2P: A first-principles study

被引：35

作者：

Liu, X. B. ^{[1
]}

Liu, J. Ping ^{[1
]}

Zhang, Qiming ^{[1
]}

Altounian, Z. ^{[2
,3
]}

机构：

[1] Univ Texas Arlington, Dept Phys, Arlington, TX 76019 USA

[2] McGill Univ, Ctr Phys Mat, Montreal, PQ H3A 2T8, Canada

[3] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada

来源：

PHYSICS LETTERS A | 2013年 / 377卷 / 09期

关键词：

Magnetic moment; Exchange interaction; Density functional; AUGMENTED-WAVE METHOD; CRYSTAL-STRUCTURE; TRANSITION; METALS; NI; CO;

D O I：

10.1016/j.physleta.2013.01.019

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Electronic structure and magnetic properties of Fe2P have been studied by a first-principles density functional theory calculation. The ground state is ferromagnetic and the calculated magnetic moments for Fe-1 (3f) and Fe-2 (3g) are 0.83 and 2.30 mu(B), respectively. The nearest neighbor inter-site magnetic exchange coupling parameter at the Fe-1 layer (0.02 mRy) is much smaller than that at the Fe-2 layer (1.29 mRy). The Fe moment at the 3f site is metastable and sensitive to the inter-site exchange interaction with its magnetic neighbors, which is responsible for the first order magnetic transition and large magneto-caloric effect around T-C. (c) 2013 Elsevier B.V. All rights reserved.

引用

页码：731 / 735

页数：5

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