Atomic-Orbital and Plane-Wave Approaches to Ferromagnetic Properties of NixFe1-x Nanowires. (7th February 2017)

• Record Type: Journal Article
• Authors: Ziti, Ikram; Britel, M. R.; Wang, Chumin
• Is Part Of: MRS advances. Volume 2:Number 9(2017)
• Page Start: 507
• Page End: 512
• Publication Date: 2017-02-07
• Subjects: magnetic properties, -- nanostructure, -- alloy; Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/adv.2017.159
• Languages: English
• ISSNs: 2059-8521

Abstract

ABSTRACT: There are growing interests on magnetic nanowires, due to their potential applications in magnetic sensors and recording devices. In this work, we report a comparative ab-initio study based on the Density Functional Theory (DFT) of Ni x Fe1- x nanowire periodic arrays by using atomic-orbital and plane-wave basis respectively through DMol 3 and CASTEP codes. After performing the geometry optimization, we calculate the spin-polarized electronic density of states, average interatomic distance, and magnetic moments. For pure Ni nanowires (x = 1, the dependence of the magnetic moment obtained from CASTEP calculations on the cutoff energy, as well as that from DMol 3 on the thermal smearing parameter is analyzed in detail. Both ab-initio calculations predict close magnetic moments for each x, being slightly larger those of DMol 3 obtained with significantly less computing cost. Finally, these DFT results are compared with experimental data and a good agreement is observed.