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

C. L. Fu; A. J. Freeman; E. Wimmer; M. Weinert

doi:10.1103/PhysRevLett.54.2261

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

Physics and Astronomy

Research output: Contribution to journal › Article › peer-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 language	English (US)
Pages (from-to)	2261-2264
Number of pages	4
Journal	Physical review letters
Volume	54
Issue number	20
DOIs	https://doi.org/10.1103/PhysRevLett.54.2261
State	Published - Jan 1 1985

ASJC Scopus subject areas

Physics and Astronomy(all)

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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.",

author = "Fu, {C. L.} and Freeman, {A. J.} and E. Wimmer and M. Weinert",

year = "1985",

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AB - 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.

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