Effect of exchange–correlation on first-principles-driven lattice thermal conductivity predictions of crystalline silicon
Tài liệu tham khảo
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We note that our predicted lattice constant is 5.403Å, as opposed to the 5.37Å reported by Lindsay et al. [4] using the same simulation parameters. We further note that, as mentioned in Section 3, a 0.03Å difference in the lattice constant does not have a significant effect on the thermal conductivity.
Following the approach described by Esfarjani et al. [2], a further increase in thermal conductivity by 10W/mK is expected due to contributions from long wavelength phonons that are not captured in the 18×18×18 phonon wavevector gird.
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