Theoretical investigation of the electronic structures and magnetic properties of the bulk and surface (001) of the quaternary Heusler alloy NiCoMnGa

In this paper, we study the electronic structures, magnetic properties, and half-metallicity of the bulk and (001) surface of Heusler alloy NiCoMnGa. Our first-principles calculations exhibit that, within the generalized gradient approximation (GGA) of the electronic exchange–correlation functional, the quaternary Heusler alloy NiCoMnGa is a half-metallic ferromagnet at the equilibrium lattice constant of 5.795 Ǻ with a total spin magnetic moment of 5 μ_B per formula unit. The calculated total atomic magnetic moment follows the Slater–Pauling rule. At the same equilibrium lattice constant, the half-metallicity confirmed in the bulk NiCoMnGa, is destroyed at both MnGa- and NiCo-terminated (001) surfaces and subsurfaces. Based on the magnetic property calculations, the magnetic moments of Co, Mn, and Ga atoms at the NiCo- and MnGa-terminated surfaces increase with respect to the corresponding bulk values while the atomic magnetic moment of Ni at the NiCo-terminated surface decreases. - Highlights: • The bulk NiCoMnGa quaternary-Heusler alloy is found to be a half-metallic ferromagnet. • Surface studies show that the half-metallicity of bulk NiCoMnGa is destroyed. • The magnetic moments are increased (decreased) at the (001) surface. • The quaternary-Heusler alloy follows a Slater–Pauling behavior