A 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. Five Cu compounds, including bromide, oxide, selenate, and pyrophosphate chemistries, 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 reveal significant evidence for strong correlation physics in the five candidates, 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.

References in corpus (21)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• High-throughput electronic band structure calculations: challenges and tools
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• First principles study of electronic and structural properties of CuO
• Strain and composition dependence of the orbital polarization in nickelate superlattices
• Electronic Structure and Spectra of CuO
• Origin of the material dependence of $T_c$ in the single-layered cuprates
• Electronic structure and magnetic properties of the linear chain cuprates Sr_2CuO_3 and Ca_2CuO_3
• Electronic correlations in monolayer VS${}_2$
• Wannier functions and exchange integrals: The example of LiCu${}_2$O${}_2$
• First principle computation of stripes in cuprates
• Electron doped layered nickelates: spanning the phase diagram of the cuprates
• Electronic structure and magnetic properties of the spin-1/2 Heisenberg system CuSe2O5
• First Principle Electronic Model for High-Temperature Superconductivity
• Electronic and magnetic properties of K${}_2$CuP${}_2$O${}_7$ - a model S=1/2 Heisenberg chain system
• Low-dimensional quantum magnetism in Cu(NCS)${}_2$: A molecular framework material
• Crystal water induced switching of magnetically active orbitals in CuCl2
• Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO${}_3$/SrTiO${}_3$ superlattices
• (CaO)(FeSe): A Layered Wide Gap Oxychalcogenide Semiconductor
• A Bespoke Single-Band Hubbard Model Material

Cited by in corpus (2)

• Inverse Design of Ultralow Lattice Thermal Conductivity Materials Via Lone Pair Cation Coordination Environment
• SrRuO${}_3$-SrTiO${}_3$ heterostructure as a possible platform for studying unconventional superconductivity in Sr${}_2$RuO${}_4$