Materials Informatics Approach to the Identification of One-Band Correlated Materials Analogous to the Cuprates

Abstract

One important yet exceedingly rare property of the cuprate high-temperature superconductors is the presence of a single correlated d band in the low-energy spectrum, leading to the one-band Hubbard model as the minimal description. In order to search for materials with interesting strong correlation physics as well as possible benchmark systems for the one-band Hubbard model, here we present a new approach to find one-band correlated materials analogous to the cuprates by leveraging the emerging area of materials informatics. Using the composition, structure, and formation energy of more than half a million real and hypothetical inorganic crystalline materials in the Open Quantum Materials Database, we search for synthesizable materials whose nominal transition-metal d electron count and crystal field are compatible with achieving an isolated half-filled d band. Thirteen Cu compounds, including bromide, oxide, selenate, borate, pyrophosphate, hydrogen phosphate, and pyrosilicate chemistries, and one Fe oxide compound are shown to successfully achieve the one-band electronic structure based on density-functional theory band structure calculations. Further calculations including magnetism and explicit on-site Coulomb interaction, performed for a representative subset of five candidate materials, reveal significant evidence for strong correlation physics, including Mott insulating behavior and antiferromagnetism. The success of our data-driven approach to discovering new correlated materials opens up new avenues to design and discover materials with rare electronic properties.