Ab initio study on lattice thermal conductivity of Cu${}_2$O using GGA 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.

Accepted for publication in Physical Review B, DOI will be added later. Supplemental Materials is also provided

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Distribution of phonon lifetime in Brillouin zone
• Potential thermoelectric performance of hole-doped Cu2O

Cited by in corpus (2)

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