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 [11¯0] 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