The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties)

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概要

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• Density functional theory (DFT) in a linear-scaling implementation is used to study the energetics of three-dimensional (3D) Ge islands (hut clusters) grown on Si(001) surface. DFT calculations on the fully relaxed energies of a series of hut clusters of increasing size are reported, finding a 2D to 3D cross-over near three monolayers; the number of atoms in the largest simulated system is over 20,000. A variety of technical issues which are important in addressing the accuracy and validity of the calculations are described and assessed. The results suggest that energetics alone is responsible for the initial transition from 2D to 3D growth.

• 社団法人日本物理学会の論文
• 2008-12-15

著者

• Gillan Michael

  Department Of Physics And Astronomy University College London

• Gillan Michael

  Department Of Physics And Astronomy University College London:materials Simulation Laboratory Univer

• MIYAZAKI Tsuyoshi

  National Institute for Materials Science

• OHNO Takahisa

  National Institute for Materials Science (NIMS)

• Ohno T

  National Research Institute For Metals

• Ohno Takahisa

  National Institute For Materials Science

• Ohno Takahisa

  Computational Materials Science Center National Institute For Materials Science

• Ohno Takahisa

  National Research Institute For Metals

• BOWLER David

  Department of Physics and Astronomy, University College London

• Bowler David

  Department Of Physics And Astronomy University College London:materials Simulation Laboratory Univer

• Miyazaki Tsuyoshi

  National Institute For Materials Science:department Of Physics And Astronomy University College Lond

• Ohno Takahisa

  Science University Of Tokyo

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