Effect of exchange-correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon

The effects of exchange-correlation (XC) and pseudopotential types on the density functional theory-driven prediction of the thermal conductivity of isotopically pure silicon are studied. The thermal conductivity is predicted by considering three-phonon scattering processes and a full solution of the Boltzmann transport equation. The LDA, PBE, PBEsol, and PW91 XCs predict thermal conductivities between 127 and 148 W/m K at a temperature of 300 K, which is an under-prediction of the experimental value of 153 W/m K by 3-17%. The BLYP XC predicts a thermal conductivity of 172 W/m K, an over-prediction of 12%. (C) 2015 Elsevier B.V. All rights reserved.