SELF-CONSISTENT ELECTRONIC-STRUCTURE OF A CU(100) MONOLAYER

The first fully self-consistent electronic structure calculation for a Cu(100) monolayer predicts no holes in 3d band, but does predict a state at the M» point only 0.1 eV below the Fermi energy. This state is unique and lies 0.4 eV above the rest of the 3d band. The close proximity of this state to the Fermi energy, plus the demonstrated profound effects of going to self-consistency, suggests how some previous authors could have found d-band holes for a copper monolayer with a non-self-consistent calculation. The d-band edge falls further below the Fermi level as the film is thickened. The prediction of no band holes agrees with the results of Wang and Freeman. © 1979 The American Physical Society.