As leader of the Materials Theory and Design Group, our work broadly seeks to identify the critical compositions and atomic structural features that control the electronic properties of complex ternary/quaternary transition metal oxides and fluorides, including single crystals, thin films, and artificial heterostructures. Our goal is to understand and advance routes to direct atomic scale structure for electronic function control by reliably calculating the properties of materials—either previously synthesized or yet to be realized in the lab—using only chemical composition and structure as input. We formulate novel theories to address technical challenges and overcome materials disparities. Our passion is to understand and manipulate materials at their most fundamental – electronic structure – level.

Our computational tools include various levels of first-principles electronic structure methods, symmetry analyses (representation theory), materials informatics methods, and crystal chemistry approaches to study the fundamental properties of materials at the atomic scale. We are pioneering the concept of structure-driven materials properties in electronic, magnetic, optical, and ferroic materials with correlated electrons for a variety of technologies. Success, in part, relies on strong and collaborative work with experimental colleagues to validate theories and ensure virtual discoveries translate into real world applications. The aim is to strategically build functionality into new compounds, atom-by-atom, within two main thrusts:

1. Microscopic Theory of Adaptive and Responsive Electronic Materials. The goal is to leverage strain, dimensionality, and compositional control over electronic phases, (anti)ferroic phases, and structural transitions to explain how electronic responses emerge in compounds that are not possible in simpler structures and chemistries, enabling the design of materials with antagonistic functions: (a) Atomic structure engineering of metal-insulator (MI) transitions for low-power electronics; (b) Improper ferroic transitions for high-T non-destructive monitoring and capacitive storage technologies; and (c) Circumventing incompatibilities leading to the scarcity of correlated metallic oxide conductors without inversion symmetry, yet exhibiting novel magneto-optical, thermoelectric, and superconducting phases.
2. Supramolecular Inorganic Crystal Design for Electronic Property Control. The goal is to disentangle the effects of polyhedral connectivity, lattice topology, cation composition, and anion order on phase stability, electronic behavior, and optical performance to formulate predictive materials discovery guidelines: (a) Atomistic strategies to direct bond lengths, create polar environments, and control crystal  field energies for MI-transitions and oxygen reduction/evolution activity; (b) Tailor metal correlation effects in chiral oxides through anionic framework control (mixed-anion substitution); and (c) Dielectric susceptibility and optical absorption design in functional oxides, fluorides, and borates to enhance non-linear optical responses for communication, medical, and spectroscopic technologies based on tunable electromagnetic radiation.