Structural Stability, Electronic Structure, and Ferromagnetic Properties of Zn1/2Ni1/2O Alloy

被引：0
|
作者：
Hayat Moujri
Abdelkader Boudali
Bendouma Doumi
Mohammed Fliyou
Said Ouaskit
机构：
[1] Hassan II University of Casablanca,Laboratory of the Condensed Matter Physics, Faculty of Sciences Ben M’Sik
[2] Dr. Tahar Moulay University of Saida,Laboratory of Physico
[3] Dr. Tahar Moulay University of Saida,Chemical Studies
[4] Ecole Normale Supérieure,Faculty of Sciences, Department of Physics
来源：
Journal of Superconductivity and Novel Magnetism | 2017年 / 30卷
关键词：
FP-LAPW method; Elastic constants; Electronic structure; Half-metallic ferromagnetism;
D O I：
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中图分类号：
学科分类号：
摘要：
In this work, we have studied the structural, elastic, and electronic properties of Zn 1/2Ni 1/2O alloy, using the full-potential linearized augmented plane-wave (FP-LAPW) approach within the first-principles calculations of density functional theory. The results of structural and anisotropic parameters revealed that Zn 1/2Ni 1/2O is anisotropic and it is mechanically stable in the tetragonal structure at the equilibrium lattice constant. The electronic structure of Zn 1/2Ni 1/2O exhibits a half-metallic ferromagnetic (HMF) character with an HMF gap of 2.5 eV. The magnetic moment of the alloy is 2 μB, which means that Zn 1/2Ni 1/2O is a right half-metallic ferromagnet.
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页码：3247 / 3255
页数：8
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