Calculated electronic structure of silver halide crystals

Abstract

Ab initio electronic structure calculations are presented for five photographically relevant silver halide crystals: AgCl, AgBr, $\ensuremath{\alpha}$-AgI, $\ensuremath{\beta}$-AgI, and $\ensuremath{\gamma}$-AgI. The full-potential linear augmented-Slater-type-orbital implementation of the local-density approximation is employed. Theoretical predictions for most observed features, such as bandwidths and the location of band gaps, are in good agreement with experiment. Although band-gap magnitudes are underestimated, the relative ordering of the direct gaps is correctly predicted for the five crystals.