The Ge(001) surface reconstruction: DFT and MCS

Yoshihide Yoshimoto, Yoshimichi Nakamura, Hiroshi Kawai, Masaru Tsukada, Masatoshi Nakayama

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Abstract

The problem of relative energetic stabilities of the high order reconstructions of the Ge(001) surface is revisited by a more refined first-principles calculation based on density functional theory. Using this result, we performed a Monte Carlo simulation of the phase transition, and obtained 315 K as the transition temperature of p(2 × 1) → c(4 × 2). This reproduces fairly well the transient temperature (250-350 K) observed by an X-ray diffraction experiment. The obtained geometry of the c(4 × 2) structure compares well with an X-ray diffraction experiment. The potential energy curves of flip-flop motions of both single dimer and dimer in type-P defect are also obtained.

Original languageEnglish
Pages (from-to)1045-1051
Number of pages7
JournalSurface Review and Letters
Volume6
Issue number6
DOIs
Publication statusPublished - 1999

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All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

Cite this

Yoshimoto, Y., Nakamura, Y., Kawai, H., Tsukada, M., & Nakayama, M. (1999). The Ge(001) surface reconstruction: DFT and MCS. Surface Review and Letters, 6(6), 1045-1051. https://doi.org/10.1142/S0218625X9900113X