Ab initio electronic structure of silver halides calculated with self-interaction and relaxation-corrected pseudopotentials

We present results of first-principles atomic and electronic structure calculations for a number of silver halides. For a most accurate treatment of the halides we employ our self-interaction and relaxation-corrected pseudopotentials together with Gaussian-orbital basis sets. Our results for the rocksalt-structure crystals AgCl and AgBr, as well as for the wurtzite and zinc-blende modifications of AgI are in very gratifying agreement with a host of experimental data yielding a consistent description of structural and electronic properties of this class of technologically important semiconductor compounds.