TY - JOUR
T1 - Materials Informatics Approach to the Identification of One-Band Correlated Materials Analogous to the Cuprates
AU - Isaacs, Eric B.
AU - Wolverton, Chris
PY - 2019/5/30
Y1 - 2019/5/30
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevX.9.021042
DO - 10.1103/PhysRevX.9.021042
M3 - Article
AN - SCOPUS:85070056890
VL - 9
JO - Physical Review X
JF - Physical Review X
SN - 2160-3308
IS - 2
M1 - 021042
ER -