Electronic structure and thermoelectric properties of Co2CrGa using first principles calculations

Here, we have studied the electronic, magnetic, and thermoelectric properties of Co2CrGa compound using First principles and Boltzmann transport Theory. The Generalized Gradient Approximation (GGA) was used as exchange-correlation functional. Calculated values of total magnetic moment per unit cell, equilibrium lattice parameter and bulk modulus were found to be in accordance to the earlier reported data. The density of states and band structure calculations clearly suggests the nearly half-metallic characteristic of this system. Under the constant relaxation time approximation, from the estimated values of transport coefficients in 100-800 K temperature range we found that major contribution in Seebeck coefficient is from dn-spin channel due to band gap of ∼500 meV near to the Fermi level (EF), whereas in the values of electrical conductivity and electronic part of the thermal conductivity of this system, the contributions are mainly from the up-spin channel showing the large density of states near EF. © 2019 Author(s)