MODELING HEAT CONDUCTION FROM FIRST PRINCIPLES
Recent progress in computer architecture and electronic structure calculation methods based on density functional theory (DFT) have made the computation of thermal transport properties of crystalline solids possible and accurate. In this chapter, we review the most recently developed methodologies applied to modeling the phonon thermal conductivity from first-principles DFT methods. Most of the emphasis will be on the intrinsic three-phonon processes. Modeling of impurity and boundary scattering processes will also be described. Finally, applications to simple bulk materials, superlattices, and alloys will be presented to illustrate the power and accuracy of the approach.
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