Study of ZrCl by self-consistent band calculation

A nonrelativistic self-consistent electronic band structure calculation has been performed on zirconium monochloride using the KKR method. The exchange potential was approximated by the X..cap alpha.. method. The compound contains homoatomic layers in the sequence Cl--Zr--Zr--Cl and has the characteristics of a graphite-like two-dimensional metal. A substantial charge transfer is found toward the metallic layers and away from the loosely bonded halogen layer. There is also significant admixture of Zr-d character within the filled Cl-3p bands. The total density of states is in good agreement with the valence band photoemission results.