Abstract
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 148W/mK at a temperature of 300K, which is an under-prediction of the experimental value of 153W/mK by 3–17%. The BLYP XC predicts a thermal conductivity of 172W/mK, an over-prediction of 12%.
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