• 6449 Citations
If you made any changes in Pure, your changes will be visible here soon.

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:

  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.

Education/Academic qualification

Materials Science and Engineering, BS, Northwestern University

Materials Science and Engineering, PhD, University of California, Santa Barbara

Fingerprint Fingerprint is based on mining the text of the experts' scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

Oxides Chemical Compounds
Cations Chemical Compounds
Perovskite Engineering & Materials Science
Ferroelectric materials Chemical Compounds
oxides Physics & Astronomy
Density functional theory Chemical Compounds
Electronic structure Chemical Compounds
Positive ions Engineering & Materials Science

Network Recent external collaboration on country level. Dive into details by clicking on the dots.

Grants 2011 2023

electronic structure
Metal insulator transition
Structural design
Semiconductor materials
Carbon Monoxide
Density functional theory
interdisciplinary research
research focus

Research Output 2006 2019

1 Citation (Scopus)

Anisotropic magnetoresistance in the itinerant antiferromagnetic EuTi O3

Ahadi, K., Lu, X., Salmani-Rezaie, S., Marshall, P. B., Rondinelli, J. M. & Stemmer, S., Jan 7 2019, In : Physical Review B. 99, 4, 041106.

Research output: Contribution to journalArticle

Enhanced magnetoresistance
magnetic moments

Atomic and electronic structure of domains walls in a polar metal

Stone, G., Puggioni, D., Lei, S., Gu, M., Wang, K., Wang, Y., Ge, J., Lu, X. Z., Mao, Z., Rondinelli, J. M. & Gopalan, V., Jan 9 2019, In : Physical Review B. 99, 1, 014105.

Research output: Contribution to journalArticle

Crystal atomic structure
Domain walls
atomic structure
Electronic structure
domain wall
1 Citation (Scopus)

Heteroanionic Materials by Design: Progress Toward Targeted Properties

Harada, J. K., Charles, N., Poeppelmeier, K. & Rondinelli, J. M., May 10 2019, In : Advanced Materials. 31, 19, 1805295.

Research output: Contribution to journalReview article

Negative ions
Electronic properties

MnBi 2: A Metastable High-Pressure Phase in the Mn-Bi System

Walsh, J. P. S., Clarke, S. M., Puggioni, D., Tamerius, A. D., Meng, Y., Rondinelli, J. M., Jacobsen, S. D. & Freedman, D. E., May 14 2019, In : Chemistry of Materials. 31, 9, p. 3083-3088 6 p.

Research output: Contribution to journalArticle

Two closely related polymorphs of ammonium trifluorooxovanadate

Wustrow, A., Hancock, J. C., Holland, M., Charles, N., Rondinelli, J. M. & Poeppelmeier, K., Aug 1 2019, In : Journal of Solid State Chemistry. 276, p. 261-265 5 p.

Research output: Contribution to journalArticle

Ammonium Compounds
hydrofluoric acid