Multilayer reconstruction and vibrational properties of W(001)

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Results of all-electron total-energy calculations for the M»511- and M»510-induced reconstructions on W(001) demonstrate (1) a reconstructed c(2×2) subsurface layer with displacements about one-fourth of those of the surface atoms, and (2) a reconstruction energy, 60 meV per surface and subsurface atom pair for M»511, which is twice that found by considering only the surface layer. The characteristic frequency associated with the displaced subsurface atom is predicted to be rigid (30 meV) which may explain the surface phonon spectrum observed by electron-energy-loss spectroscopy.

Original languageEnglish
Pages (from-to)2685-2688
Number of pages4
JournalPhysical Review B
Issue number5
Publication statusPublished - 1988

ASJC Scopus subject areas

  • Condensed Matter Physics

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