Phys. Rev. B 77, 224115 (2008) [12 pages]

Algorithm for generating derivative structures

Abstract

References

Citing Articles (18)

Supplemental Material

Download: PDF (701 kB) Buy this article Export: BibTeX or EndNote (RIS)

Gus L. W. Hart¹ and Rodney W. Forcade²
¹Department of Physics and Astronomy, Brigham Young University, Provo, Utah 84602, USA
²Department of Mathematics, Brigham Young University, Provo, Utah 84602, USA

Received 7 March 2008; published 26 June 2008

We present an algorithm for generating all derivative superstructures—for arbitrary parent structures and for any number of atom types. This algorithm enumerates superlattices and atomic configurations in a geometry-independent way. The key concept is to use the quotient group associated with each superlattice to determine all unique atomic configurations. The run time of the algorithm scales linearly with the number of unique structures found.

URL:

http://link.aps.org/doi/10.1103/PhysRevB.77.224115

DOI:

10.1103/PhysRevB.77.224115

PACS:

61.50.Ah, 61.66.Dk, 61.90.+d, 61.50.Nw

About | Terms and Conditions | Subscriptions | Search | Help

Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.

Citation Search:

Phys. Rev. B 77, 224115 (2008) [12 pages]

Algorithm for generating derivative structures