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.

• Received 31 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.125118