Structure Genome of Metal-Insulator Transitions

Project Personnel

James Rondinelli

Principal Investigator

Northwestern University


Stephen Wilson

University of California, Santa Barbara


Ram Seshadri

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
Learning the crystal structure genome for property classification
Y. Wang, X. Zhang, F. Xia, E. A. Olivetti, S. D. Wilson, R. Seshadri, and J. M. Rondinelli
Role of locally polar regions in the superconductivity of SrTiO3
S. Salmani-Rezaie, H. Jeong, R. Russell, J. W. Harter, and S. Stemmer
Database, Features, and Machine Learning Model to Identify Thermally Driven Metal–Insulator Transition Compounds
A. B. Georgescu, P. Ren, A. R. Toland, S. Zhang, K. D. Miller, D. W. Apley, E. A. Olivetti, N. Wagner, and J. M. Rondinelli
AB2X6 Compounds and the Stabilization of Trirutile Oxides
E. C. Schueller, Y. M. Oey, K. D. Miller, K. E. Wyckoff, R. Zhang, W. Zhang, S. D. Wilson, J. M. Rondinelli, and R. Seshadri
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
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. Gómez‐Torres, J. Murillo, S. Fortier, S. D. Wilson, R. Seshadri, and A. K. Cheetham
Structural signatures of the insulator-to-metal transition in BaCo1xNixS2
E. C. Schueller, K. D. Miller, W. Zhang, J. L. Zuo, J. M. Rondinelli, S. D. Wilson, and R. Seshadri
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
Correlating magnetic structure and magnetotransport in semimetal thin films of Eu1xSmxTiO3
Z. Porter, R. F. Need, K. Ahadi, Y. Zhao, Z. Xu, B. J. Kirby, J. W. Lynn, S. Stemmer, and S. D. Wilson
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
Lattice relaxations around individual dopant atoms in SrTiO3
S. Salmani-Rezaie, H. Kim, K. Ahadi, and S. Stemmer
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
Ferroelectric enhancement of superconductivity in compressively strained SrTiO3 films
R. Russell, N. Ratcliff, K. Ahadi, L. Dong, S. Stemmer, and J. W. Harter
Symbolic regression in materials science
Y. Wang, N. Wagner, and J. M. Rondinelli
Property control from polyhedral connectivity in ABO3 oxides
N. Wagner, R. Seshadri, and J. M. Rondinelli
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
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
Enhancing superconductivity in SrTiO 3 films with strain
K. Ahadi, L. Galletti, Y. Li, S. Salmani-Rezaie, W. Wu, and S. Stemmer
Anisotropic magnetoresistance in the itinerant antiferromagnetic EuTiO3
K. Ahadi, X. Lu, S. Salmani-Rezaie, P. B. Marshall, J. M. Rondinelli, and S. Stemmer
Carrier density control of magnetism and Berry phases in doped EuTiO3
K. Ahadi, Z. Gui, Z. Porter, J. W. Lynn, Z. Xu, S. D. Wilson, A. Janotti, and S. Stemmer
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. Lee, S. Nemšák, J. M. Rondinelli, A. X. Gray, and S. J. May

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Research Highlights

Workforce Development by Advancing MGI Competencies
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)
Magnetoentropic Mapping of GaV4S8 and GaV4Se8
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)
Learning from Correlations:Rare-earth Nickelates Revisited
James Rondinelli (Northwestern University)
Broadening Participation in Electronic Materials Research
James Rondinelli (Northwestern University)Stephen Wilson and Ram Seshadri (UCSB)

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Designing Materials to Revolutionize and Engineer our Future (DMREF)