Surface bands of the (001) surface of molybdenum

The electronic structure of the ideal (001) surface of Mo is calculated using a parametrized linear combination of atomic orbitals. Surface states and resonances are identified along the high symmetry directions of the two dimensional Brillouin zone. The local density of states near the surface is presented and the main modifications due to the surface states are discussed. Significant surface features are found in the range 0–0.1 Ryd below the Fermi energy in agreement with the experimental findings.