Frozen-phonon total-energy determination of structural surface phase transitions: W(001)

C. L. Fu*, A. J. Freeman, E. Wimmer, M. Weinert

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

114 Scopus citations

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 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.

Original languageEnglish (US)
Pages (from-to)2261-2264
Number of pages4
JournalPhysical review letters
Volume54
Issue number20
DOIs
StatePublished - Jan 1 1985

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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