LAUSR

Abstract Electronic and thermoelectric properties of cubic cuprous oxide are investigated from the LAPW method. The calculations are performed taking the generalized gradient approximation together with Hubbard U scheme at the level of density functional theory. After settling the crystal structure, partial and total density of states are calculated. The Kohn-Sham eigenvalues spectra from the first-principles calculations are interfaced with the Boltzmann transport equations to find transport coefficients. This is achieved by coupling the E-k spectrum from LAPW method with the BoltzTraP. A number of transport coefficients namely, the Seebeck coefficient, power factor, electrical conductivity are reported utilizing GGA and the GGA+U approaches. The effect of temperature and doping on these transport coefficients is discussed. Our results are in better agreement with experimental results than the other theoretical calculations. The results eloquently demonstrate that the LAPW method embodied in the ElK can be deployed in conjunction with the BoltzTraP to investigate thermoelectric properties of other transition metal compounds.