Effects of next-nearest-neighbor interactions on the orientation dependence of step stiffness: Reconciling theory with experiment for Cu(001)

Abstract

Within the solid-on-solid (SOS) approximation, we carry out a calculation of the orientational dependence of the step stiffness on a square lattice with nearest- and next-nearest-neighbor interactions. At low temperature our result reduces to a simple, transparent expression. The effect of the strongest trio (three-site, nonpairwise) interaction can easily be incorporated by modifying the interpretation of the two pairwise energies. The work is motivated by a calculation based on nearest neighbors that underestimates the stiffness by a factor of 4 in directions away from close-packed directions, and a subsequent estimate of the stiffness in the two high-symmetry directions alone that suggested that inclusion of next-nearest-neighbor attractions could fully explain the discrepancy. As in these earlier papers, the discussion focuses on Cu(001).