The electronic structure of AgF, AgCl and AgBr

Self-consistent local density calculations of the electronic structures of AgF, AgCl and AgBr are carried out by the tight binding linearized muffin-tin orbital-atomic sphere approximation (TB LMTO-ASA) method. The silver 4d orbital strongly hybridizes with the halogen p orbitals in the valence band and this plays a vital role in the configuration of the total density of states. The relative position of the sharp peaks in the Ag d level and F, Cl, Br p level as well as the band gap values obtained in the total density of states of these silver halides are compared with the previous theoretical and experimental values.