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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 M̄₅ 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.
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Fu et al. (1985) studied this question.
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