Magnetic and electronic structures of zinc-blende FeX (X = P, As, Sb) by first principles calculations

被引：8

作者：

Rahman, Gul ^{[1
]}

Cho, Sunglae ^{[1
]}

Hong, Soon Cheol ^{[1
]}

机构：

[1] Univ Ulsan, Dept Phys, Ulsan 680749, South Korea

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2006年 / 304卷 / 01期

关键词：

Zinc-blende; Electronic band structure; Antiferromagnetism;

D O I：

10.1016/j.jmmm.2006.02.037

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Magnetic and electronic structure calculations are carried out for hypothetical zinc-blende (zb) phase of FeX (X = P, As, Sb) by using the full-potential linearized augmented plane wave (FLAPW) method. For zb FeSb, the total energy has been calculated as a function of lattice constant in ferromagnetic (FM) and antiferromagnetic (AFM) states. We found that the ground state of zb FeSb is very stable with respect to compression and expansion of the unit cell. The magnetic moment of zb FeSb in the AFM state is increasing with the lattice constant. The magnetic and electronic structures calculations of FeAs (FeP) are carried out for the lattice constants of GaAs (GaP), InAs (InP), and Si. Our finding shows that AFM is the ground state for all of our calculated zb FeX compounds and do not belong to the class of zb half metallic ferromagnets. (C) 2006 Elsevier B.V. All rights reserved.

引用

页码：E146 / E148

页数：3

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