Mismatched INterface Theory (MINT) and its integration into open-access database*

Recent developments in 2D incommensurate atomic heterostructures reveal a vast phase space of complex systems, rich in exotic phenomena and opportunities for control. Among these systems are hetero-bilayers, which can offer new opportunities to create designed interfacial systems. Nevertheless, the non-crystalline nature of such systems challenges ab initio predictions for the interfaces.
I will present a new theoretical ab initio framework for mismatched hetero-bilayers, Mismatched INterface Theory (MINT) [1], and its application to α-RuCl3 heterostructures. Furthermore, I will discuss our efforts to integrate MINT and other continuum theories that enable accurate modeling of charge transfer, strain, spin-orbit interactions, and magnetism of incommensurate interfaces with the open-access materialsproject.org. The integration will result in 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)