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Electronic, elastic and X-ray spectroscopic properties of direct and inverse full Heusler compounds CoFeAl and FeCoAl, promising materials for spintronic applications: a DFT+U approach

Journal of Materials Chemistry C, ISSN: 2050-7526, Vol: 6, Issue: 38, Page: 10341-10349
2018
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Metrics Details

  • Citations
    43
    • Citation Indexes
      43
  • Captures
    22
  • Social Media
    204
    • Shares, Likes & Comments
      204
      • Facebook
        204

Article Description

Half-metallicity, low magnetic damping and high Curie temperatures (T) are crucial for application in spintronics and full Heusler alloys are promising in this regard. Herein, we have considered CoFeAl (CFA) and FeCoAl (FCA) as representatives of direct and indirect full Heusler compounds which crystallize in L2 and C1 phases, respectively. The theory of L2 type Heusler alloys has been well established; however the fundamental understanding of FeCoAl is still under developed. In this paper, we have employed density functional theory (DFT) to study the electronic, elastic and X-ray spectroscopic properties of CoFeAl and FeCoAl. The electron exchange correlations were treated within a generalized gradient approximation (GGA) as the PBE-scheme. In order to include the impact of valence electrons an onsite Coulomb potential is added to GGA as GGA+U. Within GGA and GGA+U, CFA shows half-metallic behaviour but FCA is metallic. The calculated values of the magnetic moment and T are in close agreement with the experimental data.

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