Energetics of Surface Multilayer Relaxation on W (001): Evidence for Short-Range Screening

C. L. Fu; S. Ohnishi; E. Wimmer; A. J. Freeman

doi:10.1103/PhysRevLett.53.675

Energetics of Surface Multilayer Relaxation on W (001): Evidence for Short-Range Screening

C. L. Fu, S. Ohnishi, E. Wimmer, and A. J. Freeman

Phys. Rev. Lett. 53, 675 – Published 13 August 1984

Abstract

Multilayer relaxation of the W (001) surface is explored by the all-electron local-density-functional total-energy approach. In agreement with recent experiments, we find a contraction of the topmost interlayer spacing by 5.7%. Surprisingly, the amount of this contraction is independent of the relaxation of the inner layers, which are predicted to be expanded by 2.4% and 1.2% for the second and third interlayer spacings, respectively. Thus, the driving mechanism for the relaxation process appears to be of a local nature because of short-range screening effects at the transition-metal surface.

Received 4 May 1984

DOI:https://doi.org/10.1103/PhysRevLett.53.675

Authors & Affiliations

C. L. Fu, S. Ohnishi^*, E. Wimmer^†, and A. J. Freeman

Department of Physics and Astronomy, Northwestern University, Evanston, Illinois 60201

^*Permanent address: NEC Corporation, 1-1, Miyazaki 4-chome, Miyamae-ku, Kawasaki 213, Japan.
^†Permanent address: Institute für Physikalische Chemie, Universität Wien, Wahringerstrasse 42, A-1090 Vienna, Austria.