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

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Date
2004-12
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American Physical Society
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).

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Keywords
initio molecular-dynamics, total-energy calculations, kink-formation, energies, embedded-atom-method, wave basis-set, metal-surfaces, equilibrium shapes, consequences, transition, Temperature, physics, condensed matter
Citation
Stasevich, T. J.; Einstein, T. L.; Zia, R. K. P.; Giesen, M.; Ibach, H.; Szalma, F., "Effects of next-nearest-neighbor interactions on the orientation dependence of step stiffness: Reconciling theory with experiment for Cu(001)," Phys. Rev. B 70, 245404 DOI: http://dx.doi.org/10.1103/PhysRevB.70.245404