Related papers: Understanding defects in amorphous silicon with mi…
Optically trapped mixed-species single atom arrays with arbitrary geometries are an attractive and promising platform for various applications, because tunable quantum systems with multiple components provide extra degrees of freedom for…
Topological defects are crucial to the thermodynamics and structure of condensed matter systems. For instance, when incorporated into crystalline membranes like graphene, disclinations with positive and negative topological charge…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
We have analyzed the atomic rearrangements underlying self-diffusion in amorphous Si during annealing using tight-binding molecular dynamics simulations. Two types of amorphous samples with different structural features were used to analyze…
Structure-property relationships is a key materials science concept that enables the design of new materials. In the case of materials for application in radiation environments, correlating radiation tolerance with fundamental structural…
Data-driven schemes that associate molecular and crystal structures with their microscopic properties share the need for a concise, effective description of the arrangement of their atomic constituents. Many types of models rely on…
Machine-learning methods are nowadays of common use in the field of material science. For example, they can aid in optimizing the physicochemical properties of new materials, or help in the characterization of highly complex chemical…
The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…
In this work We report on the extensive characterization of amorphous silicon carbide (a-SiC) coatings prepared by physical deposition methods. We compare the results obtained on two different sputtering systems (a standard RF magnetron…
Imaging individual conformational instances of generic, inhomogeneous, transient or intrinsically disordered protein systems at the single molecule level in situ is one of the notable challenges in structural biology. Present techniques…
This work deals with the presence of defect structures in generalized sine-Gordon models. The models are described by periodic potentials, with substructure having one, two, three or more distinct topological sectors, with multiplicity one,…
The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication $O$-band,…
Transition metal (TM) defects in silicon carbide have favorable spin coherence properties and are suitable as quantum memory for quantum communication. To characterize TM defects as quantum spin-photon interfaces, we model defects that have…
We show that the information gained in spectroscopic experiments regarding the number and distribution of atomic environments can be used as a valuable constraint in the refinement of the atomic-scale structures of nanostructured or…
We consider the slow and athermal deformations of amorphous solids and show how the ensuing sequence of discrete plastic rearrangements can be mapped onto a directed network. The network topology reveals a set of highly connected regions…
A series of simulations aimed at elucidating the self-assembly dynamics of spherical virus capsids is described. This little-understood phenomenon is a fascinating example of the complex processes that occur in the simplest of organisms.…
Performing machine learning with analog signals offers advantages in speed and energy efficiency, but sensitivity to component and measurement imperfections often foils training without a system-specific companion digital model. Here we…
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…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…