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Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

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Abstract

First-principle calculations have been carried out on the structural, electronic, elastic, and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc). The calculations predict that the Fe2CrAl and Co2CrAl are half-metallic ferromagnets at the equilibrium lattice constant with a minority-spin energy gap of 0.2912 and 0.668 eV, respectively. Fe2ScAl exhibit a gap in the majority density of states, with a few states at the Fermi level and about 0.217 states eV−1, unlike the other Heusler compounds; due to this, it is considered a false half metal, and Co2ScAl is considered a non-magnetic compound. The elastic constants were derived from the slopes of the acoustic branches in the phonon-dispersion curve. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the L21 structure and compared with previous values. Phonon-dispersion curves were obtained using the first-principle linear-response approach of the density-functional perturbation theory. The specific heat capacity at a constant volume C V of X2YAl (X = Co, Fe and Y = Cr, Sc) alloys is calculated and discussed.

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Acknowledgements

This work was supported by the Gazi University Research Project Unit under Project No 05/2012-07, 05/2012-08, 05/2012-62, 05/2012-63 and the Ahi Evran University Research Project Unit under Project No. PYO.EGF.4001.13.002.

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Authors and Affiliations

  1. Science Education Department, Education Faculty, Ahi Evran University, 40100, Kırşehir, Turkey

    N. Arıkan

  2. Central Research and Practice Laboratory (AHİLAB), Ahi Evran University, 40100, Bağbaşı-Kırşehir, Turkey

    A. İyigör & A. Candan

  3. Department of Physics, Faculty of Science, Gazi University, 06500, Ankara, Turkey

    Ş. Uğur & G. Uğur

  4. Department of Physics, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    Z. Charifi & H. Baaziz

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  1. N. Arıkan
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Arıkan, N., İyigör, A., Candan, A. et al. Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study. J Mater Sci 49, 4180–4190 (2014). https://doi.org/10.1007/s10853-014-8113-7

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