%0 journal article %@ 1098-0121 %A Albina, J.-M., Elsaesser, C., Weissmueller, J., Gumbsch, P., Umeno, Y. %D 2012 %J Physical Review B %N 12 %P 125118 %R doi:10.1103/PhysRevB.85.125118 %T Ab initio investigation of surface stress response to charging of transition and noble metals %U https://doi.org/10.1103/PhysRevB.85.125118 12 %X 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.