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Half-Metallic Ferrimagnetism in the Mn2NbAl Full-Heusler Compound: a First-Principles Study

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Abstract

A first-principles study of the electronic structure and magnetic properties of the Heusler compound Mn 2NbAl has been performed. The calculations have been performed by using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method. It is found that the AlCu 2Mn-type structure is preferable energy wise than the CuHg 2Ti-type structure and exhibits half-metallic ferrimagnetism. The calculated total magnetic moment of Mn 2NbAl is 2 μ B at the equilibrium lattice constant of 6.005 Å for the AlCu 2Mn-type structure. The total spin magnetic moment obeys the Slater-Pauling rule and is based on mainly the Mn atoms. The spin-down electrons are metallic, but the spin-up bands are semiconductor with a gap of 0.37 eV, and the spin-flip gap is of 0.09 eV. The AlCu 2Mn-type Mn 2NbAl full-Heusler compound keeps 100 % of spin polarization for lattice constants ranging between 5.93 and 6.20 Å. The Curie temperature is estimated to be 994 K in the mean field approximation (MFA).

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Authors and Affiliations

  1. Department of Physics, Polatlı Science and Arts Faculty, Gazi University, 06900, Polatlı, Ankara, Turkey

    Nazmiye Kervan & Selçuk Kervan

  2. Department of Physics, Science Faculty, Erciyes University, 38039, Kayseri, Turkey

    Osman Canko & Ferhat Taşkın

  3. Department of Electricity, Kayseri Vocational School, Erciyes University, 38039, Kayseri, Turkey

    Murat Atiş

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  1. Nazmiye Kervan
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  2. Selçuk Kervan
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  4. Murat Atiş
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  5. Ferhat Taşkın
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Correspondence to Nazmiye Kervan.

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Kervan, N., Kervan, S., Canko, O. et al. Half-Metallic Ferrimagnetism in the Mn2NbAl Full-Heusler Compound: a First-Principles Study. J Supercond Nov Magn 29, 187–192 (2016). https://doi.org/10.1007/s10948-015-3228-x

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  • DOI: https://doi.org/10.1007/s10948-015-3228-x

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