We present an ab initio theoretical approach to accurately describe phonon thermal transport in semiconductors and insulators free of adjustable parameters. This technique combines a Boltzmann formalism with density functional calculations of harmonic and anharmonic interatomic force constants. Without any fitting parameters, we obtain excellent agreement ( difference at room temperature) between the calculated and measured intrinsic lattice thermal conductivities of silicon and germanium. As such, this method may provide predictive theoretical guidance to experimental thermal transport studies of bulk and nanomaterials as well as facilitating the design of new materials.
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Calculation of the phase space of energy and momentum-conserving three-phonon processes provides both time and memory bottlenecks. The size of the phase space search increases dramatically with the number phonon branches , where is the number of atoms in the unit cell.
