Theoretical approach using extended huckel tight-binding method of the electronic structure of CeOs4Sb12 filled skutterudite

摘要

Based on band structure, total and projected density of states and Mulliken Population Analysis, the electronic properties of CeOs4Sb12 were investigated. The calculated energy bands depict a semiconductor behavior with an energy gap (direct gap at H) of the order of 0.45 eV. On the other hand, a strong hybridization occurs between Ce f-orbitals with Os d-, p-, and Sb p-orbitals, which convince us to believe that this hybridization, added to the existence of a mini gap, are responsible for the heavy Fermion behavior, as well as the possibility to consider it a candidate for thermoelectric applications.