Lattice thermal conductivity of Cu2O 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 Cu2O 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.
@article{arxiv.1707.00434,
title = {Ab initio study on lattice thermal conductivity of Cu$_2$O using GGA and hybrid density functional methods},
author = {J. Linnera and A. J. Karttunen},
journal= {arXiv preprint arXiv:1707.00434},
year = {2017}
}
Comments
Accepted for publication in Physical Review B, DOI will be added later. Supplemental Materials is also provided