Investigation of thermoelectric properties of half-metallic Co2 MnGe by using first principles calculations

Abstract

By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of Co$_{2}$MnGe Heusler compound. The density of states plots, dispersion curves and total energy of paramagnetic and ferromagnetic (FM) phases clearly show the half-metallic FM ground state for the compound with an indirect band gap of about 400 meV in the minority spin channel. It has integer value of the magnetic moment equal to 5 $\mu_{B}$. In the FM phase a very large value ($\sim$550 $\mu$V/K) of Seebeck coefficient (S) is obtained for down-spin electrons due to the existence of almost flat conduction band along X to $\Gamma$ direction. The two current model has been used to find the total S and the obtained value is about 10 $\mu$V/K. The calculated values of Seebeck coefficient, resistivity and electronic thermal conductivity show nice agreement with the experimental results.