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Publication Detail
Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Illas F, Bromley ST
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    30/04/2010
  • Journal:
    PHYS REV LETT
  • Volume:
    104
  • Issue:
    17
  • Article number:
    175503
  • Print ISSN:
    0031-9007
  • Language:
    EN
  • Keywords:
    PERIODIC TETRAHEDRAL FRAMEWORKS, AUGMENTED-WAVE METHOD, ZINC-OXIDE, ENUMERATION, PRESSURE
  • Addresses:
    Bromley, ST
    Univ Barcelona
    Dept Quim Fis
    E-08028
    Barcelona
    Spain

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

    ICREA
    E-08010
    Barcelona
    Spain
Abstract
For most inorganic solids, very few dense polymorphs and no low-density polymorphs are observed. Taking a wide range of tetrahedrally-coordinated binary solids (e.g., ZnO, GaN) as a prototypical system, we show that the apparent scarcity of low-density polymorphs is not due to significant structural or energetic limitations. Using databases of periodic networks as sources of novel crystal structures, followed by ab initio energy minimization, we predict a dense spectrum of low-density low-energy polymorphs. The diverse range of materials considered indicates that this is likely to be a general phenomenon.
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