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Journal of Chemical Physics / Volume 124 / Issue 24 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 124, 244704 (2006); http://dx.doi.org/10.1063/1.2210932 (15 pages)

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

Artem R. Oganov and Colin W. Glass

Laboratory of Crystallography, Department of Materials, ETH Zurich, HCI G 515, Wolfgang-Pauli-Strasse 10, CH-8093 Zurich, Switzerland

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(Received 20 February 2006; accepted 12 May 2006; published online 28 June 2006)

We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a given compound at any P-T conditions without requiring any experimental input. Extremely high (nearly 100%) success rate has been observed in a few tens of tests done so far, including ionic, covalent, metallic, and molecular structures with up to 40 atoms in the unit cell. We have been able to resolve some important problems in high-pressure crystallography and report a number of new high-pressure crystal structures (stable phases: ε-oxygen, new phase of sulphur, new metastable phases of carbon, sulphur and nitrogen, stable and metastable phases of CaCO3). Physical reasons for the success of this methodology are discussed.

© 2006 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. PROPERTIES OF THE DESIRED METHOD
  3. SEARCH SPACE AND ENERGY SURFACE
  4. OUR IMPLEMENTATION: THE USPEX CODE
  5. TESTS AND APPLICATIONS
  6. DISCUSSION

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KEYWORDS and PACS

Keywords

ab initio calculations, crystal structure, total energy, high-pressure effects, crystallography

PACS

  • 61.50.Ah

    Theory of crystal structure, crystal symmetry; calculations and modeling

  • 61.66.Fn

    Inorganic compounds

  • 62.50.-p

    High-pressure effects in solids and liquids

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2210932

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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