Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study

Aquil Ahmad (), Amal K. Das and Sanjeev K. Srivastava
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Aquil Ahmad: Indian Institute of Technology Kharagpur
Amal K. Das: Indian Institute of Technology Kharagpur
Sanjeev K. Srivastava: Indian Institute of Technology Kharagpur

The European Physical Journal B: Condensed Matter and Complex Systems, 2020, vol. 93, issue 5, 1-7

Abstract: Abstract The physical properties of Fe2CoAl (FCA) Heusler alloy are systematically investigated using the first-principles calculations within generalized gradient approximation (GGA) and GGA+U. The influence of atomic ordering with respect to the Wyckoff sites on the phase stability, magnetism and half metallicity in both the conventional L21 and XA phases of FCA is focused in this study. Various possible hypothetical structures viz., L21, XA-I, and XA-II are prepared by altering atomic occupancies at their Wyckoff sites. At first, we have determined the stable phase of FCA considering various non-magnetic (or paramagnetic), ferromagnetic (FM) and antiferromagnetic (AFM) configurations. Out of these, the ferromagnetic (FM) XA-I structure is found to be energetically most stable. The total magnetic moments per cell are not in agreement with the Slater-Pauling (SP) rule in any phase; therefore, the half-metallicity is not observed in any configurations. However, FM ordered XA-I type FCA shows 78% spin polarization at the Fermi Energy (EF). Interestingly, the results of XA-I type FCA are closely matched with the experimental results. Graphical abstract

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2020
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DOI: 10.1140/epjb/e2020-100626-4

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