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2D materials offer an ideal platform to study the strain fields induced by individual atomic defects, yet challenges associated with radiation damage have so-far limited electron microscopy methods to probe these atomic-scale strain fields.…
Accurate grain orientation mapping is essential for understanding and optimizing the performance of polycrystalline materials, particularly in energy-related applications. Lithium nickel oxide (LiNiO$_{2}$) is a promising cathode material…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
Moir\'e superlattices (MSL) formed in angle-aligned bilayers of van der Waals materials have become a promising platform to realize novel two-dimensional electronic states. Angle-aligned trilayer structures can form two sets of MSLs which…
Moir\'e transition metal dichalcogenide (TMD) systems provide a tunable platform for studying electron-correlation driven quantum phases. Such phases have so far been found at rational fillings of the moir\'e superlattice, and it is…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
Monolayer islands of molybdenum disulfide (MoS$_2$) on Au(111) form a characteristic moir\'e structure, leading to locally different stacking sequences at the S-Mo-S-Au interface. Using low-temperature scanning tunneling microscopy (STM)…
The revolution in materials in the past century was built on a knowledge of the atomic arrangements and the structure-property relationship. The sine qua non for obtaining quantitative structural information is single crystal…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Molecular self-assembly plays a very important role in various aspects of technology as well as in biological systems. Governed by the covalent, hydrogen or van der Waals interactions - self-assembly of alike molecules results in a large…
Using the information theory, this study provides insights into how the construction of latent space of autoencoder (AE) using deep neural network (DNN) training finds a smooth low-dimensional manifold in the stiff dynamical system. Our…
Molybdenum disulfide (MoS2) is a layered semiconductor which has become very important recently as an emerging electronic device material. Being an intrinsic semiconductor the two-dimensional MoS2 has major advantages as the channel…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
Moir\'e superlattice of twisted hexagonal boron nitride (hBN) has emerged as an advanced atomically thin van der Waals interfacial ferroelectricity platform. Nanoscale periodic ferroelectric moir\'e domains with out-of-plane potentials in…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
The field of optimal design of linear elastic structures has seen many exciting successes that resulted in new architected materials and structural designs. With the availability of cloud computing, including high-performance computing,…
Moir\'e heterostructures hold the promise to provide platforms to tailor strongly correlated and topological states of matter. Here, we theoretically propose the emergence of an effective, rectangular moir\'e lattice in twisted bilayers of…
Dimer models are well known as prototypes for locally constrained physics. They describe systems in which every site on a lattice must be attached to one dimer. Loop models are an extension of this idea, with the constraint that two dimers…
Strongly interacting electrons in layered materials give rise to a plethora of emergent phenomena, such as unconventional superconductivity. heavy fermions, and spin textures with non-trivial topology. Similar effects can also be observed…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…