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

  • Ikram Ziti (a1) (a2), M. R. Britel (a2) and Chumin Wang (a1)


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.


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

  • Ikram Ziti (a1) (a2), M. R. Britel (a2) and Chumin Wang (a1)


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