CALCULATED ELECTRONIC-STRUCTURE OF SILVER-HALIDE CRYSTALS

Ab initio electronic structure calculations are presented for five pho tographically relevant silver halide crystals: AgCI, AgBr, alpha-AgI, beta-AgI, and gamma-AgI. The full-potential linear augmented-Slater-ty pe-orbital implementation of the local-density approximation is employ ed. Theoretical predictions for most observed features, such as bandwi dths and the location of band gaps, are in good agreement with experim ent. Although band-gap magnitudes are underestimated, the relative ord ering of the direct gaps is correctly predicted for the five crystals.