First-principles calculations to investigate huge magneto-optic Kerr effect and thermoelectric properties of NdBiPt Heuslerene

Abstract

Based on density functional theory, mechanical, electronic, optical, magneto-optic, and thermoelectric properties of the NdBiPt Heuslerene compound in three α, β, and γ phases were investigated. All phases have ground state points with equilibrium volume, and α phase has elastic stability with Young and Shear modulus of 80.913 GPa, and 24.834 GPa, respectively. Also, its total magnetic moment is 3 µB, which makes it as a half-metal. Along the x and y directions are semiconductor, and metallic behavior from optical view, with an optical gap in the infrared region. This compound has a surprising magnetic response to incident light, so its Kerr angle at 4 eV has a rightward rotation of 4.7ᵒ, and elliptical rotation angle has occurred at 4.5 eV. Thermoelectric studies showed significant Seebeck coefficient in all temperatures, and its positive sign, referred to the holes transporter. Also, its figure of merit coefficient reached 0.9 at low temperatures.