Ab initio study of the lattice thermal conductivity of Cu2O using the generalized gradient approximation and hybrid density functional methods

Abstract

Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic and phonon-related properties. 3d transition metal oxides such as Cu$_2$O are known to be a challenging case for pure GGA functionals and in comparison to GGA-PBE the PBE0 hybrid functional clearly improves the description of both electronic and phonon-related properties. The most striking difference is found in the lattice thermal conductivity, where GGA underestimates it as much as 40% in comparison to experiment, while the difference between the experiment and the PBE0 hybrid functional is only a few percent.