UCL  IRIS
Institutional Research Information Service
UCL Logo
Please report any queries concerning the funding data shown on the profile page to:

http://www.ucl.ac.uk/finance/secure/research/post_award
Please report any queries concerning the student data shown on the profile page to:

Email: portico-services@ucl.ac.uk

Help Desk: http://www.ucl.ac.uk/ras/portico/helpdesk
Publication Detail
Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Zwijnenburg MA, Bromley ST
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    27/01/2011
  • Journal:
    PHYS REV B
  • Volume:
    83
  • Issue:
    2
  • Print ISSN:
    1098-0121
  • Language:
    EN
  • Keywords:
    GENERALIZED-GRADIENT-APPROXIMATION, PERIODIC TETRAHEDRAL FRAMEWORKS, AUGMENTED-WAVE METHOD, STRUCTURE PREDICTION, PHASE-TRANSITIONS, ENUMERATION, STABILITY, PRESSURE, CLUSTERS, SOLIDS
  • 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
We search for polymorphs of magnesium oxide (MgO) close in energy to the rocksalt global minimum by using variants of the basin hopping approach. Our exploration clearly demonstrates that the energy landscape of this nominally octahedrally coordinated, densely packed solid is much more complicated than suggested by previous work. Specifically, we find that MgO has a dense spectrum of as yet undiscovered low-energy polymorphs, many of which have a much lower density than the rocksalt structure (as also recently shown for tetrahedrally coordinated binary solids (e. g., ZnO) [Phys. Rev. Lett. 104, 175503 (2010)]). Unlike in the case of tetrahedrally coordinated materials, we further find low-energy crystal structures with four-, five-, or six-coordinated atoms. Strikingly, some of these structures also have pores that are arguably large enough for small molecular species to enter, while others are found to be quasi-amorphous. We also discuss the problem of searching for systems that are currently too large to study by basin hopping (or similar approaches) in a tractable fashion, and the implications of our findings for other solids.
Publication data is maintained in RPS. Visit https://rps.ucl.ac.uk
 More search options
UCL Authors
University College London - Gower Street - London - WC1E 6BT Tel:+44 (0)20 7679 2000

© UCL 1999–2011

Search by