Jump to main content
Jump to site search

Issue 23, 2017
Previous Article Next Article

Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations

Author affiliations

Abstract

We present the electronic, magnetic, thermoelectric and optical properties of ferromagnetic metal nanowires (NWs) made of iron (Fe) and cobalt (Co) atoms using a first principles approach. Each property has been investigated as a function of atomic arrangement and nanowire diameter. Magnetic anisotropy is predicted originating from the spin–orbit coupling. Significant delocalization of electronic charge density is found in Fe nanowires with the increase in nanowire diameter, while the charge distribution anisotropy manifests in all the studied nanowire configurations. The thermoelectric properties exhibit strong coupling to the nanowire configuration and diameter. Thermal conductivity shows large divergence from the bulk iron and cobalt. The optical properties show the strongest increase for nanowires with large diameters. The theoretical modeling of configuration- and diameter-dependent nanowire properties serves as a cornerstone for future utilization of nanowire films in a variety of applications.

Graphical abstract: Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations

Back to tab navigation

Supplementary files

Publication details

The article was received on 31 Mar 2017, accepted on 25 May 2017 and first published on 25 May 2017


Article type: Paper
DOI: 10.1039/C7CP02072D
Phys. Chem. Chem. Phys., 2017,19, 15412-15423

  •   Request permissions

    Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations

    S. Kansara, S. K. Gupta, Y. Sonvane and I. Lukačević, Phys. Chem. Chem. Phys., 2017, 19, 15412
    DOI: 10.1039/C7CP02072D

Search articles by author

Spotlight

Advertisements