In the development of first-principles high-throughput searches for materials with desirable functional properties, there is a clear need for an efficient method to determine the ground-state and low-energy alternative structures of superlattices. A method based on a simple strategy—to generate starting structures based on low-energy structures of the constituent compounds, which are then optimized via structural relaxation calculations—is proposed. This “stacking method” is demonstrated on the 2:2 $\mathrm{Pb}\mathrm{Ti}{\mathrm{O}}_3$/$\mathrm{Sr}\mathrm{Ti}{\mathrm{O}}_3$ superlattice, which has been the subject of recent experimental and theoretical interest. Considerations relevant to wider use of the method are discussed.

• Received 14 March 2014
• Revised 4 June 2014

DOI:https://doi.org/10.1103/PhysRevB.89.214108