Ab initio investigation of surface stress response to charging of transition and noble metals

  • Author:

    , C. Elsässer,
    J. Weissmüller, P. Gumbsch,
    Y. Umeno

  • Source:

    Physical Review B,
    Band 85 (2012), 125118

  • First-principles electronic-structure calculations based on density functional theory with the local density approximation were carried out to investigate the effect of tangential strain on the work function for a set of noble and transition metals. For elements of the same series, the stress-charge coefficients are observed to vary with the d-band occupation. While transition metals elements of the left part of the 4d series (Y to Rh) follow a parabolic behavior, which is dependent on the d-band occupancy, elements of the right part (Pd and Ag) show an s-band occupation dependency. An interpretation of the variation of the stress-charge coefficients in terms of a bonding-antibonding orbital occupation is given.