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Atomic-Orbital and Plane-Wave Approaches to Ferromagnetic Properties of Ni x Fe1-x Nanowires

Published online by Cambridge University Press:  07 February 2017

Ikram Ziti ,
M. R. Britel  and
Chumin Wang
Ikram Ziti
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, CDMX 04510, Mexico National School of Applied Sciences, Abdelmalik Esaadi University, Tangier, Morocco
M. R. Britel
Affiliation:
National School of Applied Sciences, Abdelmalik Esaadi University, Tangier, Morocco
Chumin Wang*
Affiliation:
Instituto de Investigaciones en Materiales, Universidad Nacional Autonoma de Mexico, CDMX 04510, Mexico
*
*(Email: [email protected])
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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 DMol3 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 DMol3 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 DMol3 obtained with significantly less computing cost. Finally, these DFT results are compared with experimental data and a good agreement is observed.

Keywords

magnetic propertiesnanostructurealloy
Type
Articles
Information
MRS Advances , Volume 2 , Issue 9: Theory, Characterization and Modeling , 2017 , pp. 507 - 512
Copyright
Copyright © Materials Research Society 2017 

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References

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