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Materials 2014, 7(3), 1473-1482; doi:10.3390/ma7031473

The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1−xSi Heusler Alloys

1,* , 1
1 Department of Physics, University of York, York YO10 5DD, UK 2 Institute of Advanced Research, Nagoya University, Chikusa-ku, Nagoya, 464-8603, Japan 3 Department of Applied Physics, Graduate School of Engineering, Tohoku University, Aoba-yama 6-6-05, Aramaki, Aoba-ku, Sendai 980-8579, Japan 4 Department of Electronics, University of York, York YO10 5DD, UK 5 Precursory Research for Embryonic Science and Technology, Japan Science and Technology Agency, Kawaguchi, Saitama 332-0012, Japan
* Authors to whom correspondence should be addressed.
Received: 2 December 2013 / Revised: 26 December 2013 / Accepted: 18 February 2014 / Published: 25 February 2014
(This article belongs to the Special Issue Spintronics)
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In this work we present a theoretical study of the effect of disorder on spin polarisation at the Fermi level, and the disorder formation energies for Co2FexMn1−xSi (CFMS) alloys. The electronic calculations are based on density functional theory with a Hubbard U term. Chemical disorders studied consist of swapping Co with Fe/Mn and Co with Si; in all cases we found these are detrimental for spin polarisation, i.e., the spin polarisation not only decreases in magnitude, but also can change sign depending on the particular disorder. Formation energy calculation shows that Co–Si disorder has higher energies of formation in CFMS compared to Co2MnSi and Co2FeSi, with maximum values occurring for x in the range 0.5–0.75. Cross-sectional structural studies of reference Co2MnSi, Co2Fe0.5Mn0.5Si, and Co2FeSi by Z-contrast scanning transmission electron microscopy are in qualitative agreement with total energy calculations of the disordered structures.
Keywords: heusler alloys; half-metals; thin films; spintronics materials heusler alloys; half-metals; thin films; spintronics materials
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Hasnip, P.J.; Loach, C.H.; Smith, J.H.; Probert, M.I.J.; Gilks, D.; Sizeland, J.; Lari, L.; Sagar, J.; Yoshida, K.; Oogane, M.; Hirohata, A.; Lazarov, V.K. The Effect of Cobalt-Sublattice Disorder on Spin Polarisation in Co2FexMn1−xSi Heusler Alloys. Materials 2014, 7, 1473-1482.

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