The electronic structure of the (001) surface of ordered low-temperature 50
% Cu-Au alloy (CuAu I) with different surface compositions is investigated
by using the tight-binding linearized muffin-tin orbital method. The charge
distribution and the charge transfer of the CuAu I(001) surface are consid
ered from various viewpoints. The calculated local density of states is com
pared with spectroscopic measurements. It is shown that the surface effect
in the valence band photoemission spectrum of CuAu I could improve the agre
ement between theoretical and experimental spectra. Implications in surface
physics and surface chemistry of the activation or deactivation of certain
regions of the electronic energy spectrum of a surface by adjusting the te
mperature of the system are discussed.