Keywords

derivative structure, algorithm, atomic configurations, superlattice

Abstract

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.

Original Publication Citation

Gus L. W. Hart and Rodney W. Forcade, "Algorithm for generating derivative structures," Phys. Rev. B 77 224115 (26 June 28). The original article may be found here: http://prb.aps.org/abstract/PRB/v77/i22/e224115