The Ge(001) surface reconstruction: DFT and MCS

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

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)


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
Issue number6
Publication statusPublished - Dec 1999

All Science Journal Classification (ASJC) codes

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


Dive into the research topics of 'The Ge(001) surface reconstruction: DFT and MCS'. Together they form a unique fingerprint.

Cite this