Resonant states in the electronic structure of the high performance thermoelectrics AgPb_mSbTe_2+m: The role of Ag-Sb microstructures

The electronic structure calculation based on gradient corrected density function theory were performed. The study was performed on a class of novel quanternary compounds on AgPb_mSbTe_2+m, which were found to be high temperature thermoelectrics. It was found that resonant states appear near the top of the valence and bottom of the conduction band of bulk PbTe when Ag and Sb replace Pb. It was also observed that the electronic structure near the gap depends on the microstructural arrangements of Ar-Sb atoms.