DOI: 10.1063/1.2210932. Crystal structure prediction using <i>ab initio</i> evolutionary techniques: Principles and applications

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

10.1063/1.2210932

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

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.

Bibliography

Oganov, A. R., & Glass, C. W. (2006). Crystal structure prediction using ab initio evolutionary techniques: Principles and applications. The Journal of Chemical Physics, 124(24).

Authors 2

Artem R. Oganov (first)
Colin W. Glass (additional)

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Dates

Type	When
Created	19 years, 1 month ago (June 30, 2006, 9:46 p.m.)
Deposited	2 years, 1 month ago (July 15, 2023, 3:02 a.m.)
Indexed	41 minutes ago (Aug. 21, 2025, 10:33 a.m.)
Issued	19 years, 1 month ago (June 28, 2006)
Published	19 years, 1 month ago (June 28, 2006)
Published Online	19 years, 1 month ago (June 28, 2006)
Published Print	19 years, 1 month ago (June 28, 2006)

Funders 0

None

BibTeX

@article{Oganov_2006, title={Crystal structure prediction using ab initio evolutionary techniques: Principles and applications}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2210932}, DOI={10.1063/1.2210932}, number={24}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Oganov, Artem R. and Glass, Colin W.}, year={2006}, month=jun }

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