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First principles study on the structural, electronic, magnetic and thermoelectric properties of CoX′NbGa (X′ = Cr, Mn, Fe) quaternary Heusler alloys

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Abstract

In this report, the structural, electronic, magnetic and thermoelectric properties of CoX′NbGa (X′ = Cr, Mn, Fe) quaternary Heusler alloys are investigated using the full potential linearized augmented plane wave method in combination with the semi-classical Boltzmann transport theory. The exchange and correlation effects are treated using generalized gradient approximation and modified Becke-Johnson scheme. Our results reveal that CoCrNbGa and CoFeNbGa are half-metallic ferrimagnets satisfying the well-known Slater Pauling rule Mt = Zt − 24 from the analysis of electronic and magnetic properties. The half-metallic behaviour of CoCrNbGa and CoFeNbGa are robust against hydrostatic strain for a considerably wide range of lattice constants which makes them potential candidates for spintronic applications. CoMnNbGa is a non-magnetic 24 valence electron semiconductor and has better thermoelectric performance than CoCrNbGa and CoFeNbGa.

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Authors and Affiliations

  1. Department of Theoretical Physics, University of Madras, Guindy Campus, Chennai, 600025, India

    Namitha Anna Koshi & Rita John

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  1. Namitha Anna Koshi
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Correspondence to Rita John.

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Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjb/e2019-90663-3 .

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10051_2019_90663_MOESM1_ESM.pdf

First principles study on the structural, electronic, magnetic and thermoelectric properties of CoX′NbGa (X′ = Cr, Mn, Fe) quaternary Heusler alloys

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Koshi, N.A., John, R. First principles study on the structural, electronic, magnetic and thermoelectric properties of CoX′NbGa (X′ = Cr, Mn, Fe) quaternary Heusler alloys. Eur. Phys. J. B 92, 86 (2019). https://doi.org/10.1140/epjb/e2019-90663-3

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