Surface Reconstruction of Si (001) by Genetic Algorithm and Simulated Annealing Method(STM-Si(001))

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概要

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• The Genetic Algorithm (GA) is one of the most recently developed techniques to find the "Global" minimum of an energy functional. This technique combined with conjugated gradient or molecular dynamics has been demonstrated to be efficient for the ground-state configuration search in materials research, e.g. fullerene formation. In this paper, based on the generalized tight-binding molecular dynamics, we apply the GA to study the surface reconstruction of Silicon (001) for the first time. Up to 65 generations, the "Global" minimum or the ground-state configuration for the surface reconstruction of Si (001) was detected efficiently in our GA simulation. In our tight-binding model, a perfect symmetry-dimer structure was found to be the most energetic while some defect asymmetry-dimer structure could coexist in the lists of candidate structures due to the thermal defect or charge transfer which was described with the smearing parameter empirically. We also perform the more traditional Simulated Annealing (SA) technique to deal with the same problem. The results in terms of efficiency, accuracy of the ground-state reconstructed surface and CPU time are compared.Genetic Algorithmsimulated annealingsurface reconstruction

• 東北大学の論文
• 1997-03-28

著者

• WU Jian

  Department of Pharmacology, School of Pharmacy, Second Military Medical University

• KAWAZOE Yoshiyuki

  Institute for Materials Research, Tohoku University

• Fu Rong-Tang

  Institute for Materials Research, Tohoku University

• Esfarjani Keivan

  Institute for Materials Research, Tohoku University

• Hashi Yuichi

  Institute for Materials Research, Tohoku University

• Sun Xun

  Department of Physics, Fudan University

• Kawazoe Yoshiyuki

  Institute For Material Research Tohoku University

• Sun Xun

  Department Of Physics Fudan University

• Hashi Yuichi

  Institute For Materials Research Tohoku University:research And Development Center Hitachi Tohoku So

• Fu Rong-tang

  Institute For Materials Research Tohoku University:department Of Physics Fudan University

• ESFARJANI Keivan

  Department of Physics, Sharif University of Technology

• Wu Jian

  Department Of Electronic Chemistry Interdisciplinary Graduate School Of Science And Engineering Toky

• Wu Jian

  Department Of Applied Biology & Chemical Technology The Hong Kong Polytechnic University

• Esfarjani K

  Department Of Physics Sharif University Of Technology

• Esfarjani Keivan

  Institute For Materials Research Tohoku University

• Sun Xun

  Department Of Pathology The First Hospital Jilin University

• Wu Jian

  Department Of Physics Tsinghua University

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