Non-Relativistic and Scalar-Relativistic LAPW Electronic Energy Bands of (001) Cu Films

The band structures of 1-, 3-, and 5-layer f.c.c. (001) Cu films are calculated using the linearized augmented-plane-wave method both, in the non-relativistic and the scalar-relativistic modification. The one-electron potential of the Kohn-Sham equation, constructed using the film “muffin-tin” approximation is the same for both the cases. The account of relativistic effects is shown to result in the nearly homogeneous ≈ 16 mRy shift of the energy spectrum towards lower energies.