Ab initio molecular dynamics on the Ge(100) surface

M. Needels, M. C. Payne, and J. D. Joannopoulos
Phys. Rev. Lett. 58, 1765 – Published 27 April 1987
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Abstract

An ab initio total-energy approach to molecular dynamics and simulated quenching is applied for the first time and used to study the structure of the Ge(100) surface. The geometry of the lowest-energy c(4×2)-symmetry dimer model is predicted. A soft energy surface for displacement of dimers in the [10] direction is discovered which could lead to a new type of symmetry breaking.

  • Received 24 November 1986

DOI:https://doi.org/10.1103/PhysRevLett.58.1765

©1987 American Physical Society

Authors & Affiliations

M. Needels, M. C. Payne, and J. D. Joannopoulos

  • Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

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Issue

Vol. 58, Iss. 17 — 27 April 1987

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