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We present an approach to calculate ballistic phonon transport that combinesthe atomistic Green's function (AGF) method with ab initio results. For theinter atomic potential we use the harmonic approach. The equilibrium positionsof the atoms and the inter atomic force constants(ifcs) are calculated usingthe ABINIT program package, which is based on density functional theory.Therefore, the presented approach is parameter free. From the Green's functionof the system we determine the density of states as well as the transmissionfunction. The thermal conductance is obtained within the linear responseregime. We apply this approach to bulk ZnO and bulk ZnS. Transmission functionsfor different transport direction for each material are presented. A comparisonof the transmission function shows, that a ZnO/ZnS interface could be apromising phonon blocker. Adding such interfaces in ZnO or ZnS basedthermoelectric devices could therefore increase the figure of merit.

Atomistic Green's Function Method supported by ab initio Calculations : Application to phonon transport in ZnO and ZnS