Band Structure of TlCl by Heine-Abarenkov Model Potential Method

Abstract

Energy band structure of TlCl is calculated by means of the Heine-Abarenkov model potential method. In the process of evaluation of model potential parameters for Tl + ion, different suitable extrapolation energies are taken for calculation of the valence and conduction bands respectively. Nonlocal and relativistic effects of the potential are included in the calculation. It is found that both the top of the valence band and the bottom of the conduction band are located at the point X which mainly consist of Tl-6s and Tl-6p characters, respectively. Result shows a substantial degree of mixing of Tl-6s and Cl-3p states in the overall structure of the valence bands. Interpretation of the optical absorption spectrum is also made.