Band structure calculations of Chevrel phase compounds using Korringa-Kohn-Rostoker method: TiMo/sub 6/Se/sub 8/, Zn/sub 2/Mo/sub 6/Se/sub 8/

摘要

New materials are being investigated for thermoelectric applications. Chevrel phases have an open lattice and should have low thermal conductivity. Thus they should be interesting for thermoelectric applications. We performed band structure calculations on several selenide compounds using the Korringa-Kohn-Rostoker method. TiMo/sub 6/Se/sub 8/ is found to be semimetallic while Zn/sub 2/Mo/sub 6/Se/sub 8/ is semiconducting with an indirect gap. We estimated the effectives masses for this latter compound.