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

Namitha Anna Koshi and Rita John ()
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Namitha Anna Koshi: University of Madras, Guindy Campus
Rita John: University of Madras, Guindy Campus

The European Physical Journal B: Condensed Matter and Complex Systems, 2019, vol. 92, issue 4, 1-10

Abstract: 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. Graphical abstract

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2019
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DOI: 10.1140/epjb/e2019-90663-3

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