Electronic Structure of AgCl, AgBr, and AgI

Self‐consistent calculations are made of the band structure and charge density in the AgHal series by the density functional method using norm‐conserving pseudopotentials. The valence band top is found to be realized at the L point in the series of AgCl, Br, and I for the rocksalt structure; there are competing minima at the Γ and X points in the conduction band, the conduction band bottom being at Γ for AgCl, while that for AgBr and AgI is at X. However both, the valence band top and conduction band bottom for the zinc‐blende structure (AgI) are realized at the Γ point.