Density of State Calculations for Tl3SbS3 and SbTeI

Abstract

Based on the full-potential linearized augmented plane waves method (FL-LAPW) with local density approximation (LDA), the partials and totals densities of state of Tl3SbS3 and SbT eI are calculated in order to find the semiconductor character via direct or indirect gap. Tl3SbS3 and SbTeI present the most important candidates of the antimony chalcogenides family. Their densities of states curves bring out characteristic features in the valence band a core like peak, at environ 13.00 eV below the valence band maximum, originating mainly from S 3s and I 5s states respectively, and a three-peak structure at the top of the valence band from S 3p and I 5p states hybridized with Sb 5p and Te 5p states. Our results give a good agreement with other theoretical calculations and experimental data.