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In the development of first-principles high-throughput searches for materialswith desirable functional properties, there is a clear need for an efficientmethod to determine the ground state and low-energy alternative structures ofsuperlattices. A method based on a simple strategy -- to generate startingstructures based on low-energy structures of the constituent compounds, whichare then optimized via structural relaxation calculations -- is proposed. This"stacking method" is demonstrated on the 2:2 PbTiO$_3$/SrTiO$_3$ superlattice,which has been the subject of recent experimental and theoretical interest.Considerations relevant to wider use of the method are discussed.

Determination of ground-state and low-energy structures of perovskite superlattices from first principles