SURFACE ELECTRONIC-STRUCTURE OF NI3AL(001)

The electronic structure of the Ni3Al(001) surface is calculated using the self-consistent film linearized augmented-plane-wave method. As a result, surface states both above and below the Fermi level have been found. Practically, all the occupied surface states are generated by the atoms of nickel There is only one occupied state at the (M) over b ar point localized at the surface atoms of aluminium. The states above the Fermi level are mainly localized at the Al atoms of the surface l ayer. There are states totally generated by the atoms of aluminium. Ca lculated work function exceeds the corresponding values for the Ni(001 ) and Al(001) surfaces.