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

C. L. Fu, Arthur J Freeman, E. Wimmer, M. Weinert

Research output: Contribution to journalArticle

112 Citations (Scopus)

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
Pages (from-to)2261-2264
Number of pages4
JournalPhysical Review Letters
Volume54
Issue number20
DOIs
Publication statusPublished - 1985

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Frozen-phonon total-energy determination of structural surface phase transitions: W(001)'. Together they form a unique fingerprint.

  • Cite this