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
BYU ScholarsArchive Citation
Hart, Gus L. W. and Forcade, Rodney W., "Algorithm for Generating Derivative Structures" (2008). All Faculty Publications. 180.
The American Physical Society
Physical and Mathematical Sciences
Physics and Astronomy
© 2008 The American Physical Society
Copyright Use Information