Theory of Atomic Interfaces: Three Ways

Forming a heterointerface is a materials design strategy that can access an astronomically large phase space of systems rich in novel fundamental phenomena and device applications. However, the size and complexity of this phase space necessitate new theoretical and computational approaches for optimal interface design. In this talk I will focus on three efforts in which we developed technical frameworks for overcoming major obstacles in studying heterostructures of quantum materials: (i) MINT[1], a cluster DFT method for studying the electronic structure of incommensurate interfaces from first principles, (ii) InterMatch[2], a high-throughput data-driven code and materials database for interface design, and (iii) an analytical strategy for engineering unconventional superconductivity in quantum paramagnet/metal heterostructures. After motivating and laying the foundations underpinning these efforts, I will discuss concrete predictions made using each approach and their connection to experiments. I will conclude by commenting on new directions in these areas, and on open-access computational tools based on our works that were developed in collaboration with major data initiatives such as the Materials Project.

[1]https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.124.106804
[2]https://arxiv.org/abs/2211.16685