Electronic structure of the hexaindium heptasulfide In6S7

We investigate the electronic properties of the hexaindium heptasulfide In6S7, employing ab initio calculations based on density functional theory using in the first time the full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential. On the other hand, we present the same results obtained by the linear muffin-tin orbital method. Band structure, total and partial density of states, effective masses and ionicity factor are analyzed. The bonding nature of this material is analyzed from the density of states. We found that the In6S7 is a semiconductor with a small gap of about 0.7 eV.