The validity of local-density theory for describing chemisorption bonding on a reactive-transition-metal surface is studied by means of self-consistent band calculations for $c(2\mathrm{}\times 2)$ O on Ni(001). We find O $2p$ bonding states 2 eV wide (and split by 1 eV) lying 5.5 eV below and the antibonding states just above the Fermi level in very good agreement with available spectroscopic data.

• Received 29 June 1978

DOI:https://doi.org/10.1103/PhysRevB.19.4930