Discovery, Stability, and Electronic Properties of Correlated Electron Molecular Orbital Materials

Correlated quantum materials capable of combining competing interactions (magnetism, ferroelectricity, superconductivity, and metal-insulator transitions) are key to the design of novel electronic and quantum devices. A distinct class of such systems, Correlated Electron Molecular Orbital (CEMO) materials, hosts local quantum states defined by molecular orbitals on transition-metal clusters in a solid, rather than d and f orbitals on individual atoms. Recent work on the 2D trimer material Nb₃Br₈ demonstrates the potential of these materials, showing coexisting magnetism and 2D ferroelectricity perpendicular to the plane, and enabling the first field-free Josephson diode. In this talk, I will discuss algorithms to discover and classify this class of materials, and the database we have built, symmetry criteria for these materials' stability, as well as how their electronic bonding patterns differ from other correlated electron materials.

This presentation will highlight results obtained by V. Kumari, Md R. Akhond, and M. O. J. Genslinger in the Georgescu group.