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The modeling of realistic magnetic materials requires the inclusion of defects. Based on the pseudospectral Landau-Lifshitz description of magnetisation dynamics, we propose a statistical model that takes into account defects, specifically…
Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for materials science and condensed matter physics. In this work,…
Polycrystalline materials have numerous applications due to their unique properties, which are often determined by the grain boundaries. Hence, quantitative characterization of grain as well as interface orientation is essential to optimize…
Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Coulomb interaction that is often beyond the reach of standard electronic-structure methods. Here we…
Layered two-dimensional (2D) materials have revolutionized how we approach light-matter interactions, offering unprecedented optical and electronic properties with the potential for vertical heterostructures and manipulation of spin-valley…
There is immense interest in how the local environment influences the electronic structure of materials at the single layer limit. We characterize moir\'e induced spatial variations in the electronic structure of in-situ grown monolayer…
Deep learning models are widely used for the data-driven design of materials based on atomic force microscopy (AFM) and other scanning probe microscopy. These tools enhance efficiency in inverse design and characterization of materials.…
Moir\'e engineering in layered crystals has recently gained considerable attention due to the discovery of various structural and physical phenomena, including interfacial reconstruction, superconductivity, magnetism, and distinctive…
The stacked two layered materials with a lattice constant mismatch and/or with twist angle relative to each other can create a moir\'e pattern, modulating the electronic properties of the pristine materials. Here, we combine scanning…
Two-dimensional (2D) bilayers, twisted to particular angles to display electronic flat bands, are being extensively explored for physics of strongly correlated 2D systems. However, the similar rich physics of one-dimensional (1D) strongly…
Two-dimensional (2D) materials and their heterostructures, with wafer-scale synthesis methods and fascinating properties, have attracted numerous interest and triggered revolutions of corresponding device applications. However, facile…
Machine learning models for functional materials design require precise and informative representations of material systems. Common representations encode atomic composition and bonding but often do not include local coordination…
Ultraflat bands in twisted bilayers of two-dimensional materials have potential to host strong correlations, including the Mott-insulating phase at half-filling of the band. Using first principles density functional theory calculations, we…
The formation of interfacial moir\'e patterns from angular and/or lattice mismatch has become a powerful approach to engineer a range of quantum phenomena in van der Waals heterostructures. For long-lived and valley-polarized interlayer…
Physics-constrained data-driven computing is an emerging computational paradigm that allows simulation of complex materials directly based on material database and bypass the classical constitutive model construction. However, it remains…
Transition metal dichalcogenide (TMD) moir\'e bilayers have realized a wide range of strongly correlated and topological phenomena. The physics in these materials is often sensitive to the interlayer stacking order. Polarization-resolved…
Moir\'e superlattices of tunable wavelengths and the further developed moir\'e of moir\'e systems, by artificially assembling two-dimensional (2D) van der Waals (vdW) materials as designed, have brought up a versatile toolbox to explore…
The stacking order and twist angle provide abundant opportunities for engineering band structures of two-dimensional materials, including the formation of moire bands, flat bands, and topologically nontrivial bands. The inversion symmetry…
Experiments conducted on two-dimensional twisted materials have revealed a plethora of moir\'e patterns with different forms and shapes. The formation of these patterns is usually attributed to the presence of small strains in the samples,…
Metal-Organic Frameworks (MOFs) are materials with a high degree of porosity that can be used for applications in energy storage, water desalination, gas storage, and gas separation. However, the chemical space of MOFs is close to an…