Structural, electronic, magnetic, optical and thermoelectric properties of full-Heusler alloys Rh2FeZ (Z=Al, Ga, In): First principles calculations with GGA and GGA+U

Abstract

The density functional theory was employed to explore the structural, electronic, magnetic, optical, and thermoelectric properties of full Heusler alloys Rh2FeZ (Z = Al, Ga, In). The structural properties of the alloys were investigated, and it was found that the Rh2FeZ (Z = Al, Ga, In) alloys are ferromagnetically stable in the Cu2MnAl type crystal structure. The dynamic stability was also evaluated using the phonon dispersion curve. The exchange correlation potential has been approximated using GGA and GGA + U methods. The electronic structure, density of states and magnetism for the GGA + U method show that all these alloys are indirect band gap semiconductor with half metallic ferromagnetic character. The total magnetic moment values of these alloys in GGA + U satisfy the Slater-Pauling (SP) rule. The dielectric function, refractive indices, and energy loss function are calculated optical properties. The Seebeck coefficients, electrical conductivity, thermal conductivity, and power factor as a function of temperature are calculated using the semi-classical Boltzmann transport theory to understand their thermoelectric properties. All of these results imply that full Heusler alloys composed of Rh2FeAl, Rh2FeGa, and Rh2FeIn would be good for spintronic and thermoelectric device applications.