Competition of L21 and XA ordering in Fe2CoAl Heusler alloy: a first-principles study★
Department of Physics, Indian Institute of Technology Kharagpur,
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Received in final form: 24 March 2020
Published online: 25 May 2020
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.
Key words: Solid State and Materials
Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2020-100626-4.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020