Computational design of layer oxide material

The infinite-layer oxides are ABO₂ compounds comprising square planar BO₂ units separated by an A-cation plane. This structure type has the potential to host high-temperature superconductivity, two-dimensional magnetism, and unique topological properties. Despite these promise, very few infinite-layer oxides have been discovered. One hint lies in the need to employ extreme synthesis approaches, like topochemical reduction, to transform stable perovskites to this structure type. Here, we employ first principles calculations to quantify the difficulty of synthesising the ABO₂ phase by computing the formation energies of ternary ABO_x perovskite-related compounds relative to binary oxides as well as the oxygen vacancy formation energies. Building on our previous work that examined the reducibility of SrFeO₃, these two descriptors allow us to separate compounds into three categories: (1) spontaneous formers, (2) reducible in low oxygen environments and (3) non-formers; thus allowing for suggestions as to potential synthesis routes for realizing new materials. As a final descriptor, we compute the magnetic exchange interaction parameters and predict the magnetic phase transition temperatures of these compounds. Together these descriptors allow us to build a map of synthesizable compounds that might host unique magnetic behaviours and thus suitable for further experimental synthesis efforts.