First-principles total-energy calculations were performed for the Mo(001) surface. Subsequent tight-binding calculations of the surface-phonon dispersion curves for the unreconstructed surface showed that Fermi-surface nesting of surface states led to a softening of surface modes near M̅, with the maximum instability very close to the wave vector of the observed incommensurate reconstruction. The results disagreed strongly with the prevailing short-ranged force models for the incommensurate reconstruction on Mo(001).

Role of Surface-State Nesting in the Incommensurate Reconstruction of Mo(001). X.W.Wang, C.T.Chan, K.M.Ho, W.Weber: Physical Review Letters, 1988, 60, 2066-9