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Publication Detail
An extensive theoretical survey of low-density allotropy in silicon
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Jelfs KE, Bromley ST
  • Publisher:
    ROYAL SOC CHEMISTRY
  • Publication date:
    2010
  • Pagination:
    8505, 8512
  • Journal:
    PHYS CHEM CHEM PHYS
  • Volume:
    12
  • Issue:
    30
  • Print ISSN:
    1463-9076
  • Language:
    EN
  • Keywords:
    PERIODIC TETRAHEDRAL FRAMEWORKS, AUGMENTED-WAVE METHOD, CLATHRATE, PRESSURE, ENUMERATION, POLYMORPHS, ENERGETICS, STABILITY, NAXSI136, FORM
  • Addresses:
    Bromley, ST
    Univ Barcelona
    Dept Quim Fis
    E-08028
    Barcelona
    Spain

    Univ Barcelona
    Inst Quim Teor & Computac
    E-08028
    Barcelona
    Spain

    ICREA
    Barcelona
    08010
    Spain

    UCL
    Dept Chem
    Christopher Ingold Labs
    London
    WC1H 0AJ
    England
Abstract
Using a variety of computational approaches, we demonstrate that the energy landscape of low-density silicon (e. g. silicon clathrates) is considerably more complicated than suggested by previous studies and identify several new prospective low-energy silicon allotropes. Many of our new prospective silicon allotropes contain 4-membered rings, previously thought to be incompatible with low-energy structures, while all of them have surprisingly large unit cells. These allotropes are found by identifying minima on the energy landscape of silicon, as described by the Tersoff potential, in two distinctly different ways: (i) via a random search approach and (ii) by optimising sets of four-coordinated nets previously enumerated for silica. The lowest-energy minima found are subsequently refined using periodic density functional theory. We discuss the merits of both approaches and identify the need for robust global optimisation methods that can efficiently explore low-symmetry systems with large numbers of atoms.
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