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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…
Population and distribution of defects is one of the primary parameters controlling materials functionality, are often non-ergodic and strongly dependent on synthesis history, and are rarely amenable to direct theoretical prediction. Here,…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
A low twist angle between the two stacked crystal networks in bilayer graphene enables self-organized lattice reconstruction with the formation of a periodic domain. This superlattice modulates the vibrational and electronic structures,…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…
Establishing the structure-property relationship in amorphous materials has been a long-term grand challenge due to the lack of a unified description of the degree of disorder. In this work, we develop SPRamNet, a neural network based…
Structure-informed materials informatics is a rapidly evolving discipline of materials science relying on the featurization of atomic structures or configurations to construct vector, voxel, graph, graphlet, and other representations useful…
Photoemission, from core levels and valence band, and low-energy electron diffraction (LEED) have been employed to investigate the electronic and structural properties of novel graphene-ferromagnetic (G-FM) systems,obtained by intercalation…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
Advances in our ability to understand and utilize the world around us have always relied on the development of advanced tools for probing and manipulating materials properties. X-ray matter interactions played a critical role in the…
We present a new first-order approach to strain-engineering of graphene's electronic structure where no continuous displacement field $\mathbf{u}(x,y)$ is required. The approach is valid for negligible curvature. The theory is directly…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
We exemplarily investigate how optical properties of single scatterers in interacting multi-particle systems influence measurable structure factors. Both particles with linear gradients of their scattering length density and core-shell…
We show that the nonlinear interactions between x rays and longer wavelengths in crystals depend strongly on the band structure and related properties. Consequently, these types of interactions can be used as a powerful probe for…
Establishing reliable and interpretable structure-property relationships in glasses is a longstanding challenge in condensed matter physics. While modern data-driven machine learning techniques have proven highly effective in establishing…
In this review, we provide an account of the recent progress in understanding electronic transport in disordered graphene systems. Starting from a theoretical description that emphasizes the role played by band structure properties and…
In a recent publication [D. P. Varn, G. S. Canright, and J. P. Crutchfield, Phys. Rev. B {\bf 66}:17, 156 (2002)] we introduced a new technique for discovering and describing planar disorder in close-packed structures (CPSs) directly from…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
We study the atomic structure of twisted bilayer graphene, with very small mismatch angles ($\theta \sim 0.28^0$), a topic of intense recent interest. We use simulations, in which we combine a recently presented semi-empirical potential for…