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The lattice thermal conductivity of crystalline Si nanowires is calculated. The calculation uses complete phonon dispersions, and does not require any externally imposed frequency cutoffs. No adjustment to nanowire thermal conductivity measurements is required. Good agreement with experimental results for nanowires wider than 35 nm is obtained. A formulation in terms of the transmission function is given. Also, the use of a simpler, nondispersive Callaway formula, is discussed from the complete dispersions perspective.
The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by Weighted Dy
We theoretically compute the thermal conductivity of SiGe alloy nanowires as a function of nanowire diameter, alloy concentration, and temperature, obtaining a satisfactory quantitative agreement with experimental results. Our results account for the
We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our scheme is
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal conductivity, a key
The heat transfer properties of the organic molecular crystal ${alpha}$-RDX were studied using three phonon-based thermal conductivity models. It was found that the widely used Peierls-Boltzmann model for thermal transport in crystalline materials br