Related papers: Direct observation of charge mediated lattice dist…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
We present experimental evidence for the different mechanisms driving the fluctuations of the local density of states (LDOS) in disordered photonic systems. We establish a clear link between the microscopic structure of the material and the…
The emergence of long-range order at low temperatures in atomistic systems with continuous symmetry is a fundamental, yet poorly understood phenomenon in Physics. To address this challenge we study a discrete microscopic model for an…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Charge transfer in oxide heterostructures can be tuned to promote emergent interfacial states, and accordingly, has been the subject of intense study in recent years. However, accessing the physics at these interfaces, which are often…
Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
Doping impurity atoms is a strategy commonly used to tune the functionality of materials including catalysts, semiconductors, and quantum emitters. The location of dopants and their interaction with surrounding atoms could significantly…
The self-organization of strongly interacting electrons into superlattice structures underlies the properties of many quantum materials. How these electrons arrange within the superlattice dictates what symmetries are broken and what ground…
The multi-scale nature of architectured materials raises the need for advanced experimental methods suitable for the identification of their effective properties, especially when their size is finite and they undergo extreme deformations.…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
Conformational characteristics of polyzwitterionic molecules in aqueous solutions are investigated using the variational method. Analytical relations are derived for the radius of gyration of a single polyzwitterionic chain as a function of…
Organic molecular crystals encompass a vast range of materials from pharmaceuticals to organic optoelectronics and proteins to waxes in biological and industrial settings. Crystal defects from grain boundaries to dislocations are known to…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
Dislocation pinning plays a vital role in the plastic behaviour of a crystalline solid. Here we report the first observation of the damped oscillations of a mobile dislocation after it gets pinned at an obstacle in the presence of a…
V$_{2}$O$_{5}$ in its $\omega$ phase (Li$_{3}$V$_{2}$O$_{5}$) with excess lithium is a potential alternative to the graphite anode for lithium-ion batteries at low temperature and fast charging conditions due to its safer voltage (0.6 V vs…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
Precise measurement of the particle number, spatial distribution and internal state is fundamental to all proposed experiments with ultracold molecules both in bulk gases and optical lattices. Here, we demonstrate in-situ detection of…
Paradigmatic model systems, which are used to study the mechanical response of matter, are random networks of point-atoms, random sphere packings, or simple crystal lattices, all of these models assume central-force interactions between…