https://journalpsij.com/index.php/PSIJ/article/download/194/387/388

We present first principles calculations of the electronic properties of TlBr and TlCl binary semiconductor compounds. The dependences on hydrostatic pressure of these properties (band structure, density of states, electronic charge density) are successfully calculated using self-consistent scalar relativistic full potential linear augmented plane wave method (FP-LAPW) within the generalized gradient approximation (GGA). The GGA corrections yield only minor improvement, whereas Engel-Vosko approximation gives a significant improvement to the band gap. The results are compared with previous calculations and with experimental measurements, we found good agreement with our calculations.