Structure Genome of Metal-Insulator Transitions

Project Personnel

James Rondinelli

Principal Investigator

Northwestern University


Ram Seshadri

University of California, Santa Barbara


Stephen Wilson

University of California, Santa Barbara


Susanne Stemmer

University of California, Santa Barbara


Funding Divisions

Division of Materials Research (DMR), Office of Advanced Cyberinfrastructure (OAC)

The world has seen an enormous increase in computing power, but the current path forward for the semiconductor industry is beset with roadblocks. A different strategy for a future generation of electronic devices is based on materials which exist in multiple electronic states. In other words, they undergo metal-to-insulator transitions. The project aims to design and discover materials exhibiting such transitions. These materials may exhibit the necessary large electrical resistivity changes for low-power microelectronics. The strategy is to control properties by structural design at the atomic scale and employ a tightly integrated combination of experiment, theory, and data-mining of the literature.


Additional Resources

The team has also developed an MIT Classification Model deployed through Binder, an easy-to-use online pipeline that can enable quick probabilistic of any crystalline material.


In addition, the team has developed a Github Repository for Classifier Code.


Carrier-induced Metal-insulator Transition in Trirutile MgTa2O6
K. D. Miller and J. M. Rondinelli
Jul 2022
Learning the Crystal Structure Genome for Property Classification
Y. Q. Wang, X. J. Zhang, F. Xia, E. A. Olivetti, S. D. Wilson, R. Seshadri, and J. M. Rondinelli
Apr 2022
Role of Locally Polar Regions in the Superconductivity of SrTiO3
S. Salmani-Rezaie, H. Jeong, R. Russell, J. W. Harter, and S. Stemmer
Oct 2021
Database, Features, and Machine Learning Model to Identify Thermally Driven Metal-Insulator Transition Compounds
A. B. Georgescu, P. W. Ren, A. R. Toland, S. T. Zhang, K. D. Miller, D. W. Apley, E. A. Olivetti, N. Wagner, and J. M. Rondinelli
Jul 2021
AB2X6 Compounds and the Stabilization of Trirutile Oxides
E. C. Schueller, Y. M. Oey, K. D. Miller, K. E. Wyckoff, R. N. Zhang, W. Zhang, S. D. Wilson, J. M. Rondinelli
Jun 2021
Magnetoentropic Mapping and Computational Modeling of Cycloids and Skyrmions in the Lacunar Spinels GaV4S8 and GaV4Se8
J. L. Zuo, D. Kitchaev, E. C. Schueller, J. D. Bocarsly, R. Seshadri, A. Van der Ven, and S. D. Wilson
May 2021
Chemical Control of Spin-Orbit Coupling and Charge Transfer in Vacancy-Ordered Ruthenium(IV) Halide Perovskites
P. Vishnoi, J. L. Zuo, J. A. Cooley, L. Kautzsch, A. Gomez-Torres, J. Murillo, S. Fortier, S. D. Wilson, R. Seshadri, and A. K. Cheetham
Nov 2020
Structural Signatures of the Insulator-to-metal Transition in BaCo1-xNixS2
E. C. Schueller, K. D. Miller, W. Zhang, J. L. Zuo, J. M. Rondinelli, S. D. Wilson, and R. Seshadri
Oct 2020
Featureless Adaptive Optimization Accelerates Functional Electronic Materials Design
Y. Q. Wang, A. Iyer, W. Chen, and J. M. Rondinelli
Oct 2020
Structural Evolution and Skyrmionic Phase Diagram of the Lacunar Spinel GaMo4Se8
E. C. Schueller, D. A. Kitchaev, J. L. Zuo, J. D. Bocarsly, J. A. Cooley, A. Van der Ven, S. D. Wilson, and R. Seshadri
Jun 2020
Correlating Magnetic Structure and Magnetotransport in Semimetal Thin Films of Eu1-xSmxTiO3
Z. Porter, R. F. Need, K. Ahadi, Y. Zhao, Z. J. Xu, B. J. Kirby, J. W. Lynn, S. Stemmer, and S. D. Wilson
May 2020
Structural Diversity and Magnetic Properties of Hybrid Ruthenium Halide Perovskites and Related Compounds
P. Vishnoi, J. L. Zuo, T. A. Strom, G. Wu, S. D. Wilson, R. Seshadri, and A. K. Cheetham
Apr 2020
Lattice Relaxations around Individual Dopant Atoms in SrTiO3
S. Salmani-Rezaie, H. Kim, K. Ahadi, and S. Stemmer
Nov 2019
Uncorrelated Bi Off-centering and the Insulator-to-metal Transition in Ruthenium A2Ru2O7 Pyrochlores
G. Laurita, D. Puggioni, D. Hickox-Young, J. M. Rondinelli, M. W. Gaultois, K. Page, L. K. Lamontagne, and R. Seshadri
Sep 2019
Ferroelectric Enhancement of Superconductivity in Compressively Strained SrTiO3 Films
R. Russell, N. Ratcliff, K. Ahadi, L. Y. Dong, S. Stemmer, and J. W. Harter
Sep 2019
Symbolic Regression in Materials Science
Y. Q. Wang, N. Wagner, and J. M. Rondinelli
Sep 2019
Property Control from Polyhedral Connectivity in ABO3 Oxides
N. Wagner, R. Seshadri, and J. M. Rondinelli
Aug 2019
Modeling the Structural Distortion and Magnetic Ground State of the Polar Lacunar Spinel GaV4Se8
E. C. Schueller, J. L. Zuo, J. D. Bocarsly, D. A. Kitchaev, S. D. Wilson, and R. Seshadri
Jul 2019
High-pressure Synthesis of the BiVO3 Perovskite
R. A. Klein, A. B. Altman, R. J. Saballos, J. P. S. Walsh, A. D. Tamerius, Y. Meng, D. Puggioni, S. D. Jacobsen, J. M. Rondinelli, and D. E. Freedman
Jun 2019
Enhancing Superconductivity in SrTiO3 Films with Strain
K. Ahadi, L. Galletti, Y. T. Li, S. Salmani-Rezaie, W. Z. Wu, and S. Stemmer
Apr 2019
Anisotropic Magnetoresistance in the Itinerant Antiferromagnetic EuTiO3
K. Ahadi, X. Lu, S. Salmani-Rezaie, P. B. Marshall, J. M. Rondinelli, and S. Stemmer
Jan 2019
Learning from Correlations Based on Local Structure: Rare-Earth Nickelates Revisited
N. Wagner, D. Puggioni, and J. M. Rondinelli
Aug 2018
Carrier Density Control of Magnetism and Berry Phases in Doped EuTiO3
K. Ahadi, Z. G. Gui, Z. Porter, J. W. Lynn, Z. J. Xu, S. D. Wilson, A. Janotti, and S. Stemmer
May 2018
Electronic Structure of Negative Charge Transfer CaFeO3 Across the Metal-insulator Transition
P. C. Rogge, R. U. Chandrasena, A. Cammarata, R. J. Green, P. Shafer, B. M. Lefler, A. Huon, A. Arab, E. Arenholz, H. N. Lee, T. L. Lee, S. Nemsak, J. M. Rondinelli, A. X. Gray, and S. J. May
Jan 2018

Research Highlights

From Insulator to Metal:Chemical Design of Electronic Transitions
James Rondinelli (Northwestern University)
Learning from Correlations:Rare-earth Nickelates Revisited
James Rondinelli (Northwestern University)
Structure Matters: Expanding the Origin of the Insulator-metal Transition in BaCo1-xNixS2
James Rondinelli (Northwestern University)Stephen Wilson and Ram Seshadri (UCSB)
Broadening Participation in Electronic Materials Research
James Rondinelli (Northwestern University)Stephen Wilson and Ram Seshadri (UCSB)
Learning Stability of AB2X6 Compounds to Guide Synthesis of Trirutile Oxides
James Rondinelli (Northwestern University)Stephen Wilson and Ram Seshadri (UCSB)
Magnetoentropic Mapping of GaV4S8 and GaV4Se8
Stephen Wilson and Ram Seshadri (UCSB)
Workforce Development by Advancing MGI Competencies
James Rondinelli (Northwestern University)