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In this work, we use a combination of first-principles calculations under thedensity functional theory framework and heat transport simulations using theatomistic Green's function (AGF) method to quantitatively predict thecontribution of the different scattering mechanisms to the thermal interfaceconductance of epitaxial CoSi$_2$-Si interfaces. An important development inthe present work is the direct computation of interfacial bonding from densityfunctional perturbation theory (DFPT) and hence the avoidance of commonly used`mixing rules' to obtain the cross-interface force constants from bulk materialforce constants. Another important algorithmic development is the integrationof the recursive Green's function (RGF) method with B\"{u}ttiker probescattering that enables computationally efficient simulations of inelasticphonon scattering and its contribution to the thermal interface conductance.First-principles calculations of electron-phonon coupling reveal thatcross-interface energy transfer between metal electrons and atomic vibrationsin the semiconductor is mediated by delocalized acoustic phonon modes thatextend on both sides of the interface, and phonon modes that are localizedinside the semiconductor region of the interface exhibit negligible couplingwith electrons in the metal. We also provide a direct comparison betweensimulation predictions and experimental measurements of thermal interfaceconductance of epitaxial CoSi$_2$-Si interfaces using the time-domainthermoreflectance technique. Importantly, the experimental results, performedacross a wide temperature range, only agree well with predictions that includeall transport processes: elastic and inelastic phonon scattering,electron-phonon coupling in the metal, and electron-phonon coupling across theinterface.

Thermal Transport Across Metal Silicide-Silicon Interfaces: First-Principles Calculations and Green's Function Transport Simulations