Electronic structure of Cu3Si

The electronic structure of Cu,Si is calculated with a self-consistent scalar relativistic linear muffin tin orbitals code in the atomic sphere approximation. The results are compared to WS and differential reflectivity measurements on the reacted Cu-Si interface layer where Cu3Si formation is generally admitted. Both theoretical and experimental results show a shift of the d band towards lower energies with respect to pure Cu. The disappearance of a sharp absorption edge at 2.1 eV in differential reflectivity is related to the broadening of the Cu d band due to Si p-Cu d hybridization as shown by the calculation.