Ab initio study of the lattice thermal conductivity of Cu2 O using the generalized gradient approximation and hybrid density functional methods

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2017-07-18
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en
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Physical Review B, Volume 96, issue 1
Abstract
The lattice thermal conductivity of Cu2O was studied using ab initio density functional methods. The performance of generalized gradient approximation (GGA), GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic and phonon-related properties. The 3d transition metal oxides such as Cu2O are known to be a challenging case for pure GGA functionals, and in comparison to the 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 the GGA underestimates it as much as 40% in comparison to experiments, while the difference between the experiment and the PBE0 hybrid functional is only a few percent.
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Linnera, J & Karttunen, A J 2017, ' Ab initio study of the lattice thermal conductivity of Cu2 O using the generalized gradient approximation and hybrid density functional methods ', Physical Review B, vol. 96, no. 1, 014304 . https://doi.org/10.1103/PhysRevB.96.014304