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The atomic structure at the interface between two-dimensional (2D) and three-dimensional (3D) materials influences properties such as contact resistance, photo-response, and high-frequency electrical performance. Moir\'e engineering is yet…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…
We propose machine learning (ML) models to predict the electron density -- the fundamental unknown of a material's ground state -- across the composition space of concentrated alloys. From this, other physical properties can be inferred,…
Moir\'e superlattices in two-dimensional materials provide a versatile platform to explore strongly correlated and topological phases. This work presents a practical theoretical workflow for studying the correlated and topological states in…
The search for artificial topological superconductivity has been limited by the stringent conditions required for its emergence. As exemplified by the recent discoveries of various correlated electronic states in twisted van der Waals…
Two-dimensional (2D) materials have been a central focus of recent research because they host a variety of properties, making them attractive both for fundamental science and for applications. It is thus crucial to be able to identify…
A two-dimensional (2D) hetero-bilayer system consisting of MoS2 on WSe2, deposited on epitaxial graphene, is studied by scanning tunneling microscopy and spectroscopy at temperatures of 5 and 80 K. A moir\'e pattern is observed, arising…
Moir\'e superlattices - periodic orbital overlaps and lattice-reconstruction between sites of high atomic registry in vertically-stacked 2D layered materials - are quantum-active interfaces where non-trivial quantum phases on novel…
Two-dimensional (2D) materials with a twist between layers exhibit a moir\'e interference pattern with larger periodicity than any of the constituent layer unit cells. In these systems, a wealth of exotic phases appear that result from…
In the present work, a machine learning based constitutive model for electro-mechanically coupled material behavior at finite deformations is proposed. Using different sets of invariants as inputs, an internal energy density is formulated…
The emergence of moir\'e materials, such as twisted transition-metal dichalcogenides (TMDs), has created a fertile ground for discovering novel quantum phases of matter. However, solving many-electron problems in moir\'e systems presents…
In van der Waals heterostructures, electronic bands of two-dimensional (2D) materials, their nontrivial topology, and electron-electron interactions can be dramatically changed by a moire pattern induced by twist angles between different…
Twistronics, the study of moir\'e superlattices of twisted bilayer 2D materials creating nontrivial physical effects, has recently revolutionized diverse subjects from materials to optoelectronics, nanophotonics, and beyond. Here, breaking…
Two-dimensional (2D) materials have a high F\"oppl-von K\'arm\'an number and can be easily bent, much like a paper, making undulations a novel way to design distinct electronic phases. Through first-principles calculations, we reveal the…
Transition-metal dichalcogenide heterostructures exhibit moir\'e patterns that spatially modulate the electronic structure across the material's plane. For certain material pairs, this modulation acts as a potential landscape with deep,…
Moir\'e materials provide an ideal platform for exploring quantum phases of matter. However, solving the many-electron problem in moir\'e systems is challenging due to strong correlation effects. We introduce a powerful variational…
Stacking two-dimensional (2D) layered materials offers a powerful platform to engineer electronic and magnetic states. In general, the resulting states, such as Moir\'e magnetism, have a periodicity at the length scale of the Moir\'e unit…
Two-dimensional materials are a class of atomically thin materials with assorted electronic and quantum properties. Accurate identification of layer thickness, especially for a single monolayer, is crucial for their characterization. This…
Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…