Strongly Correlated Effect in TiS 2

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation (GGA) as well as the on-site Coulomb interaction correction (+U). The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300 K shows that Coulomb interaction U in the range of 4.97–5.42 eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.