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

Abstract

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 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.

arXiv comment9 pages, 10 figures

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• Charge-order-induced ferroelectricity in LaVO${}_3$/SrVO${}_3$ superlattices
• Oxygen vacancy formation energies in PbTiO${}_3$/SrTiO${}_3$ superlattice
• Coupled nonpolar-polar metal-insulator transition in 1:1 SrCrO${}_3$/SrTiO${}_3$ superlattices: A first-principles study
• First-Principles Bulk-Layer Model for Dielectric and Piezoelectric Responses in Superlattices