James M. Rondinelli
Associate Professor of Materials Science and Engineering
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 (M) 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:
- Microscopic Theory of Adaptive & 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.
- 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 crystal-chemistry materials design 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), increasing availability of optically active oxide supports with dual function of stimulating efficient asymmetric fuel catalysis; 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.
- American Ceramic Society Ross Coffin Purdy Award (2014)
- Defense Advanced Research Projects Agency (DARPA) Young Faculty Award (2012-2013)
- Army Research Office, Young Investigator Program (YIP) Award (2012-2014)
- Joseph Katz Named Postdoctoral Fellow, Argonne National Laboratory (2010-2011)
P.V. Balachandran, A. Cammarata, B.B. Nelson-Cheeseman, A. Bhattacharya, and J.M. Rondinelli, “Inductive crystal field control in layered metal oxides with correlated electrons,” APL Materials, 2 076110 (2014).
G. Gou, and J.M. Rondinelli, “Strain-induced isosymmetric ferri-to-ferroelectric transition with large piezoelectricity,” Advanced Materials Interfaces, 1 1400042 (2014).
D. Puggioni, and J.M. Rondinelli, “Designing a robustly metallic noncenstrosymmetric ruthenate oxide with large thermopower anisotropy,” Nature Communications, 5 3432 (2014).
H. Akamatsu, K. Fujita, T. Kuge, A.-S. Gupta, A. Togo, S. Lei, F. Xue, G. Stone, J.M. Rondinelli, L.-Q. Chen, I. Tanaka, V. Gopalan, and K. Tanaka, “Inversion symmetry breaking by oxygen octahedral rotations in the Ruddlesden-Popper NaRTiO4 family,”Physical Review Letters, 112 187602 (2014).
A. Cammarata, and J.M. Rondinelli, “Contributions of correlated acentric atomic displacements to the non-linear second harmonic generation and response,” ACS Photonics, 1 96 (2014).
J.M. Rondinelli, N.A. Benedek, D.E. Freedman, A. Kavner, E.E. Rodriguez, E.S. Toberer, and L.W. Martin, “Accelerating functional materials discovery: Insights from geological sciences, data-driven approaches, and computational advances,”American Ceramics Society Bulletin, 92 14 (2013).
J.A. Young, and J.M. Rondinelli, “Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn-Teller Ions,” Chemistry of Materials, 25 4545 (2013).
N.J. Lane, M.W. Barsoum and J.M. Rondinelli, “Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn(n=1, 2, 3),” Europhysics Letters, 101 57004 (2013).
J.M. Rondinelli and C.J. Fennie, “Octahedral rotation-induced ferroelectricity in cation ordered perovskites,” Advanced Materials, 24 1961 (2012).
J.M. Rondinelli, S.J. May, and J.W. Freeland, “Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery,” MRS Bulletin, 37 261 (2012).
J.M. Rondinelli and S. Coh, “Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites,” Physical Review Letters 106 235502 (2011).