Abstract
The prototypical W(001) structural phase transition is investigated by all-electron, frozen-phonon, total-energy calculations. The strong coupling between surface states and the phonons plays a decisive role in favoring the reconstructed structure with a lateral zig-zag displacement of 0.18±0.01 Å (in excellent agreement with experiment) and no interlayer relaxation. The transition from the (1 × 1) into the phase proceeds over a very flat region of the energy hypersurface and suppresses the relaxation.
- Received 19 February 1985
DOI:https://doi.org/10.1103/PhysRevLett.54.2261
©1985 American Physical Society