Structure Genome of Metal-Insulator Transitions

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.

Publications

Carrier-induced metal-insulator transition in trirutile MgTa2O6

K. D. Miller, and J. M. Rondinelli

7/21/2022

Trigonal symmetry breaking and its electronic effects in the two-dimensional dihalides MX2 and trihalides MX3

A. B. Georgescu, A. J. Millis, and J. M. Rondinelli

6/29/2022

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

4/11/2022

Role of locally polar regions in the superconductivity of SrTiO3

S. Salmani-Rezaie, H. Jeong, R. Russell, J. W. Harter, and S. Stemmer

10/6/2021

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

7/6/2021

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

6/7/2021

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

5/19/2021

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. Gómez‐Torres, J. Murillo, S. Fortier, S. D. Wilson, R. Seshadri, and A. K. Cheetham

1/15/2021

Featureless adaptive optimization accelerates functional electronic materials design

Y. Wang, A. Iyer, W. Chen, and J. M. Rondinelli

11/6/2020

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

10/1/2020

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

6/1/2020

Correlating magnetic structure and magnetotransport in semimetal thin films of Eu1−xSmxTiO3

Z. Porter, R. F. Need, K. Ahadi, Y. Zhao, Z. Xu, B. J. Kirby, J. W. Lynn, S. Stemmer, and S. D. Wilson

5/15/2020

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

4/28/2020

Lattice relaxations around individual dopant atoms in SrTiO3

S. Salmani-Rezaie, H. Kim, K. Ahadi, and S. Stemmer

11/8/2019

Assessing exchange-correlation functional performance in the chalcogenide lacunar spinels GaM4Q8 (M=Mo, V, Nb, Ta; Q=S,Se)

Y. Wang, D. Puggioni, and J. M. Rondinelli

9/23/2019

G. Laurita, D. Puggioni, D. Hickox-Young, J. M. Rondinelli, M. W. Gaultois, K. Page, L. K. Lamontagne, and R. Seshadri

9/17/2019

Ferroelectric enhancement of superconductivity in compressively strained SrTiO3 films

R. Russell, N. Ratcliff, K. Ahadi, L. Dong, S. Stemmer, and J. W. Harter

9/6/2019

Symbolic regression in materials science

Y. Wang, N. Wagner, and J. M. Rondinelli

9/1/2019

Property control from polyhedral connectivity in ABO3 oxides

N. Wagner, R. Seshadri, and J. M. Rondinelli

8/1/2019

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

7/23/2019

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

6/20/2019

Enhancing superconductivity in SrTiO ₃ films with strain

K. Ahadi, L. Galletti, Y. Li, S. Salmani-Rezaie, W. Wu, and S. Stemmer

4/5/2019

Anisotropic magnetoresistance in the itinerant antiferromagnetic EuTiO3

K. Ahadi, X. Lu, S. Salmani-Rezaie, P. B. Marshall, J. M. Rondinelli, and S. Stemmer

1/7/2019

Learning from Correlations Based on Local Structure: Rare-Earth Nickelates Revisited

N. Wagner, D. Puggioni, and J. M. Rondinelli

8/16/2018

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

5/1/2018

Crystal structure stability and electronic properties of the layered nickelate La4Ni3O10

D. Puggioni, and J. M. Rondinelli

3/8/2018

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. Lee, S. Nemšák, J. M. Rondinelli, A. X. Gray, and S. J. May

1/30/2018

Tunable band structures in digital oxides with layered crystal habits

Y. Shin, and J. M. Rondinelli

11/2/2017

View All Publications