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Publication Detail
The Energetics of Hut-Cluster Self-Assembly in Ge/Si(001) from Linear-Scaling DFT Calculations
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Miyazaki T, Bowler DR, Gillan MJ, Ohno T
  • Publisher:
    PHYSICAL SOC JAPAN
  • Publication date:
    12/2008
  • Journal:
    J PHYS SOC JPN
  • Volume:
    77
  • Issue:
    12
  • Print ISSN:
    0031-9015
  • Language:
    EN
  • Keywords:
    order-N, DFT, surface nanostructure, ELECTRONIC-STRUCTURE TECHNIQUES, RECENT PROGRESS, STABILITY, SURFACES, SI(001), GE, NANOSTRUCTURES, GROWTH
  • Addresses:
    Miyazaki, T
    Natl Inst Mat Sci
    Tsukuba
    Ibaraki
    3050047
    Japan

    UCL
    Mat Simulat Lab
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1H 0AH
    England
Abstract
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.
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