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

Ab initio study on lattice thermal conductivity of Cu$_2$O using GGA and hybrid density functional methods