Open Access Database for Engineering Complex Interfaces

ORAL

Abstract

Recent developments in 2D incommensurate atomic heterostructures reveal a vast phase space of complex systems rich in exotic phenomena and opportunities for control. These developments include cutting-edge computational tools such as Mismatched Interface Theory (MINT)[1] and other continuum theories that enable accurate modeling of charge transfer, strain, spin-orbit interactions, and magnetism of incommensurate interfaces that were previously inaccessible to traditional ab initio techniques. We combine these advances with the open access materialsproject.org to develop a versatile interface database tool that predicts charge transfer, strain, and other crucial parameters of an interface between two arbitrary materials.

[1] Gerber, E., Yao, Y., Arias, T. A. & Kim, E.-A. Phys. Rev. Lett. 124, 106804 (2020)

**E-AK was supported by the National Science Foundation (Platform for the Accelerated Realization, Analysis, and Discovery of Interface Materials (PARADIM)) under Cooperative Agreement No. DMR-1539918 and EG was supported by the Cornell Center for Materials Research with funding from the NSF MRSEC program (DMR-1719875).

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Presenters

  • Eli Gerber

    • Cornell University

Authors

  • Eli Gerber

    • Cornell University

  • Steven Torrisi

    • Department of Physics, Harvard University
    • Physics, Harvard University
    • John A. Paulson School of Engineering and Applied Sciences, Harvard University
    • Harvard University

  • Kristin Persson

    • Materials Science & Engineering, University of California, Berkeley
    • Lawrence Berkeley National Laboratory

  • Efthimios Kaxiras

    • Harvard University
    • Department of Physics, Harvard University
    • Physics, Harvard University

  • Jenny E. Hoffman

    • Harvard University
    • Department of Physics, Harvard University

  • Eun-Ah Kim

    • Cornell University
    • Department of Physics, Cornell University