%0 Artikel
%@ 1098-0121
%A Albina, J.-M.
%A Elsaesser, C.
%A Weissmueller, J.
%A Gumbsch, P.
%A Umeno, Y.
%D 2012
%J Physical Review B
%N 1368
%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 http://dx.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.