Electronic structure of a thermoelectric material: CsBi4Te6

We have calculated the electronic structure of CsBi₄Te₆ by means of first-principles self-consistent total-energy calculations within the local-density approximation using the full-potential linear-muffin-tin-orbital method. From our calculated electronic structure we have calculated the frequency dependent dielectric function. Our calculations shows that CsBi₄Te₆ a semiconductor with a band gap of 0.3 eV. The calculated dielectric function is very anisotropic. Our calculated density of state support the recent experiment of Chung et al. Science 287 (2000) 1024] that CsBi₄Te₆ is a high performance thermoelectric material for low temperature applications.