Infinite-layer oxides are ABO2 compounds comprised of square planar BO2 units separated by an A-cation plane. This structure is the key feature of high temperature cuprate and nickelate superconductors, with the potential to host two-dimensional magnetism and other topological behavior. Despite their intriguing properties, little progress has been made to synthesize analog materials. Beginning with SrFeOx as a prototype system, we explore the thermodynamic obstacles behind the scarcity of 3d elements adopting the infinite layer structure type. In this context, synthetic considerations to achieving the ABO3 to ABO2 transformation are discussed. Here, using first principles calculations, we demonstrate that the reducibility of ABO3 compounds to form the ABO2 structure-type can be predicted through a consideration of two key parameters: (1) the oxygen vacancy formation energy and (2) the stability of the ABO2 compound relative to its constituent binary oxides. In a broader context, these results suggest fruitful routes to realizing infinite-layer oxides as well as for understanding their magnetic properties, with consequences for the appearance of superconducting and other emergent behavior.

First principles design and synthesis of infinite-layer oxides

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