Grants per year
Personal profile
Research Interests
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:
- 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.
- 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.
Education/Academic qualification
Materials Science and Engineering, BS, Northwestern University
Materials Science and Engineering, PhD, University of California, Santa Barbara
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Collaborations and top research areas from the last five years
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Creating and Interfacing Designer Chemical Qubits
Rondinelli, J. M. (PD/PI)
Massachusetts Institute of Technology, Department of Energy
11/25/24 → 2/25/25
Project: Research project
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Collaborative Research: DMREF: Accelerated Design, Discovery, and Deployment of Electronic Phase Transitions (ADEPT)
Rondinelli, J. M. (PD/PI) & Chen, W. (Co-Investigator)
10/1/23 → 9/30/27
Project: Research project
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REU Supplement for student housing
Rondinelli, J. M. (PD/PI)
Texas A&M University, National Science Foundation
9/1/23 → 8/31/28
Project: Research project
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NSF Center for the Mechanical Control of Chemistry
Rondinelli, J. M. (PD/PI)
Texas A&M University, National Science Foundation
9/1/23 → 8/31/28
Project: Research project
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Erratum: Correction to "Chemical Design of Spin Frustration to Realize Topological Spin Glasses" (Journal of the American Chemical Society (2024) 146 42 DOI: 10.1021/jacs.4c10113)
Amtry, S. M., Campello, A. C., Tong, C. L., Puggioni, D., Rondinelli, J. M., Lee, Y. S. & Freedman, D. E., Jan 15 2025, In: Journal of the American Chemical Society. 147, 2, p. 2238 1 p.Research output: Contribution to journal › Comment/debate › peer-review
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Interface effects in the phase determination of Hf0.5Zr0.5O2 epitaxial thin films
Schimpf, J., Zhang, W., Manna, M., Susarla, S., Lu, X. Z., Rondinelli, J. M. & Martin, L. W., Jan 1 2025, In: APL Materials. 13, 1, 011104.Research output: Contribution to journal › Article › peer-review
Open Access -
Spin Chains with Highly Quantum Character through Strong Covalency in Ca3CrN3
Kautzsch, L., Georgescu, A. B., Yuan, L. D., Taddei, K. M., Reilly, A., Seshadri, R., Rondinelli, J. M. & Wilson, S. D., 2025, (Accepted/In press) In: Journal of the American Chemical Society.Research output: Contribution to journal › Article › peer-review
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A correlated ferromagnetic polar metal by design
Zhang, J., Shen, S., Puggioni, D., Wang, M., Sha, H., Xu, X., Lyu, Y., Peng, H., Xing, W., Walters, L. N., Liu, L., Wang, Y., Hou, D., Xi, C., Pi, L., Ishizuka, H., Kotani, Y., Kimata, M., Nojiri, H. & Nakamura, T. & 13 others, , Jul 2024, In: Nature materials. 23, 7, p. 912-919 8 p.Research output: Contribution to journal › Article › peer-review
6 Scopus citations -
Chemical Design of Spin Frustration to Realize Topological Spin Glasses
Amtry, S. M., Campello, A. C., Tong, C. L., Puggioni, D. S., Rondinelli, J. M., Lee, Y. S. & Freedman, D. E., Oct 23 2024, In: Journal of the American Chemical Society. 146, 42, p. 29040-29052 13 p.Research output: Contribution to journal › Article › peer-review
1 Scopus citations
Datasets
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CSD 1979704: Experimental Crystal Structure Determination
Ding, F. (Contributor), Griffith, K. J. (Contributor), Koçer, C. P. (Contributor), Saballos, R. J. (Contributor), Wang, Y. (Contributor), Zhang, C. (Contributor), Nisbet, M. L. (Contributor), Morris, A. J. (Contributor), Rondinelli, J. M. (Contributor) & Poeppelmeier, K. R. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2020
DOI: 10.25505/fiz.icsd.cc24g1f3, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc24g1f3&sid=DataCite
Dataset
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CSD 1987370: Experimental Crystal Structure Determination
Ding, F. (Contributor), Griffith, K. J. (Contributor), Koçer, C. P. (Contributor), Saballos, R. J. (Contributor), Wang, Y. (Contributor), Zhang, C. (Contributor), Nisbet, M. L. (Contributor), Morris, A. J. (Contributor), Rondinelli, J. M. (Contributor) & Poeppelmeier, K. R. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2020
DOI: 10.25505/fiz.icsd.cc24q0qm, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc24q0qm&sid=DataCite
Dataset
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CSD 1979705: Experimental Crystal Structure Determination
Ding, F. (Contributor), Griffith, K. J. (Contributor), Koçer, C. P. (Contributor), Saballos, R. J. (Contributor), Wang, Y. (Contributor), Zhang, C. (Contributor), Nisbet, M. L. (Contributor), Morris, A. J. (Contributor), Rondinelli, J. M. (Contributor) & Poeppelmeier, K. R. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2020
DOI: 10.25505/fiz.icsd.cc24g1g4, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc24g1g4&sid=DataCite
Dataset
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CCDC 2061546: Experimental Crystal Structure Determination
Zheng, H. (Contributor), Wilfong, B. C. (Contributor), Hickox-Young, D. (Contributor), Rondinelli, J. M. (Contributor), Zavalij, P. Y. (Contributor) & Rodriguez, E. E. (Contributor), Cambridge Crystallographic Data Centre, 2022
DOI: 10.5517/ccdc.csd.cc2766h5, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.5517/ccdc.csd.cc2766h5&sid=DataCite
Dataset
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CSD 2226590: Experimental Crystal Structure Determination
Liang, M.-L. (Contributor), Lacroix, M. (Contributor), Tao, C. (Contributor), Waters, M. J. (Contributor), Rondinelli, J. M. (Contributor) & Halasyamani, P. S. (Contributor), FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, 2023
DOI: 10.25505/fiz.icsd.cc2dqyhl, http://www.ccdc.cam.ac.uk/services/structure_request?id=doi:10.25505/fiz.icsd.cc2dqyhl&sid=DataCite
Dataset