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 M»5 phonons plays a decisive role in favoring the reconstructed c(2×2) structure with a lateral 110 zig-zag displacement of 0.18±0.01 (in excellent agreement with experiment) and no interlayer relaxation. The transition from the (1 × 1) into the c(2×2) phase proceeds over a very flat region of the energy hypersurface and suppresses the relaxation.
ASJC Scopus subject areas
- Physics and Astronomy(all)