Open Access Database for Engineering Complex Interfaces*

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)