First-principles interatomic potentials for transition-metal surfaces

Phys. Rev. Lett. 66, 3036 – Published 10 June 1991
John A. Moriarty and Rob Phillips

Abstract

The first-principles generalized pseudopotential theory of bulk transition-metal interatomic potentials is extended to surfaces by transforming the total-energy functional to a local-environment representation in which both the volume term and the multiion potentials are modulated by local averages of the electron density or the density of states. The theory encompasses and goes beyond simple embedded-atom schemes by including the angular forces necessary to treat the central bcc metals. Applications to the vacancy-formation and free-surface energetics of Cu and Mo are discussed.

DOI: http://dx.doi.org/10.1103/PhysRevLett.66.3036

  • Received 3 December 1990
  • Published in the issue dated 10 June 1991

© 1991 The American Physical Society

Authors & Affiliations

John A. Moriarty and Rob Phillips

  • Lawrence Livermore National Laboratory, University of California, Livermore, California 94550
  • Sandia National Laboratories, Livermore, California 94550

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