Related papers: Quantitative three-dimensional local order analysi…
The Fraunhofer diffraction of quantum particles from materials with sharp electron-density edges or symmetric bond structures is ubiquitous. In contrast, diffraction from atoms with characteristic asymptotically-diffused electron…
Analysis of nanoscale short-range chemical and/or structural order via (scanning) transmission electron microscopy (S/TEM) imaging is fundamentally limited by projection of the three dimensional sample, which averages informational along…
Functional properties of transition-metal oxides strongly depend on crystallographic defects. In transition-metal-oxide electrocatalysts such as SrIrO3 (SIO), crystallographic lattice deviations can affect ionic diffusion and adsorbate…
Three-dimensional phase contrast imaging of multiply-scattering samples in X-ray and electron microscopy is extremely challenging, due to small numerical apertures, the unavailability of wavefront shaping optics, and the highly nonlinear…
The vortex matter in bulk type-II superconductors serves as a prototype system for studying the random pinning problem in condensed matter physics. Since the vortex lattice is embedded in an atomic lattice, small angle neutron scattering…
Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…
Anderson localization transitions are a universal quantum phenomenon sensitive to the disorder and dimensionality of electronic systems. Over the past decades, this intriguing topic has inspired overwhelmingly more theoretical studies than…
The purpose of this work is to understand the fundamental connection between structural correlations and light localization in three-dimensional (3D) open scattering systems of finite size. We numerically investigate the transport of vector…
Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to…
We explore data reduction and correction steps and processed data reproducibility in the emerging single crystal total scattering based technique of three-dimensional differential atomic pair distribution function (3D-$\Delta$PDF) analysis.…
An exact analytical expression for the static structure factor $S(k)$ in disordered materials is derived from Fourier transformed neighbor distribution decompositions in real space, and permits to reconstruct the function $S(k)$ in an…
The structures, as building-blocks for designing functional nanomaterials, have fueled the development of versatile nanoprobes to understand local structures of noncrystalline specimens. Progresses in analyzing structures of individual…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
Many real objects are modeled as discrete sets of points, such as corners or other salient features. For our main applications in chemistry, points represent atomic centers in a molecule or a solid material. We study the problem of…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We introduce a perturbation expansion for athermal systems that allows an exact determination of displacement fields away from the crystalline state as a response to disorder. We show that the displacement fields in energy minimized…
This letter addresses basic questions concerning ferroelectric order in positionally disordered dipolar materials. Three models distinguished by dipole vectors which have one, two or three components are studied by computer simulation.…
Keeping in mind the experimental results that indicate local lattice distortions, charge and spin orderings, we have developed a phenomenological approach which allows us to describe the electronic phase diagram of cuprates and related…
We solve a longstanding problem--determining structural information for disordered materials from their diffraction spectra--for the case of planar disorder in close-packed structures (CPSs). Our solution offers the most complete possible…