Calculation of Vibrational Spectra for Surface Atoms: FCC Transition Metals

A (self-consistent) tight-binding type electronic theory is used to calculate the atomic relax­ ation and force constants between atoms near the (001) surface of fee transition metals (Ni, Pd and Pt). Assuming the Born-Mayer potential for the short-range core repulsion energies, we have derived simple analytic expressions for the force constants near the surface. We then calculate the local vibrational spectra and Debye parameters for the surface atoms, employing the recursion method originally introduced by Haydock et al. for the electronic structure calculation of solids. It is shown that the inclusion of electronic effects (electronic rearrangement and surface relax­ation) is important for the vibration of surface atoms.