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Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…
We propose a set of constraints on the ground-state wavefunctions of fracton phases, which provide a possible generalization of the string-net equations used to characterize topological orders in two spatial dimensions. Our constraint…
Defect phase diagrams provide a unified description of crystal defect states for materials design and are central to the scientific objectives of the Collaborative Research Centre (CRC) 1394. Their construction requires the systematic…
Dislocations - linear defects within the crystal lattice of, e.g., metals - already have been directly observed and analyzed for nearly a century. While experimental characterization methods can nowadays reconstruct three-dimensional…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Dislocation pileups directly impact the material properties of crystalline solids through the arrangement and collective motion of interacting dislocations. We study the statistical mechanics of these ordered defect structures embedded in…
The electrical and optical properties of semiconductor materials are profoundly influenced by the atomic configurations and concentrations of intrinsic defects. This influence is particularly significant in the case of $\beta$-$\rm…
Crystal defects can highlight interesting quantum features by coupling to the low-energy Hamiltonian $H$. Here we show that independently of this $H$ coupling, topological crystalline defects can generate new features by directly modifying…
The population of dislocation defects in a crystalline material strongly influences its properties, so the ability to analyse this population in experimental samples is of great utility. As a complement to direct counting in the…
We explore phases of two-component Rydberg-dressed Bose-Einstein condensates in three spatial dimensions. The competition between the effective ranges of inter- and intra-component soft-core interactions leads to a rich variety of ground…
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.…
Understanding the unique properties of ultra-wide band gap semiconductors requires detailed information about the exact nature of point defects and their role in determining the properties. Here, we report the first direct microscopic…
B-gallium oxide (B-Ga2O3) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and high critical field. Optimization of crystal growth processes…
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…
We study the ground state of two-dimensional classical electron solids under the influence of modulation-doped impurities by using a simulated annealing molecular dynamics method. By changing the setback distance as a parameter, we find…
Lattice defects are inevitably present in two-dimensional materials, with direct implications on their physical and chemical properties. We show that the formation energy of a lattice defect in buckled two-dimensional crystals is not…
Previously reported crystalline structures obtained by an iterative phase retrieval reconstruction of their diffraction patterns seem to be free from displaying any irregularities or defects in the lattice, which appears to be unrealistic.…
Real crystals almost unavoidably contain a finite density of dislocations. We show that this generic type of long--range correlated disorder leads to a breakdown of the conventional scenario of critical behavior and standard renormalization…
Pairs of atomic scale terraces on a single crystal metal surface can be made to merge controllably under suitable conditions to yield steps of double height and width. We study the effect of various physical parameters on the formation of…