Related papers: Molecular Dynamics Study of Defect Evolution Mecha…
We study the fully itinerant dynamics of ultracold but nondegenerate polar molecules with a spin-$1/2$ degree of freedom encoded into two of their electric field dressed rotational states. Center of mass molecular motion is constrained to…
Family of compounds CBr$_n$Cl$_{4-n}$ has been proven helpful in unraveling microscopic mechanisms responsible of glassy behavior. Some of the family members show translational ordered phases with minimal disorder which appears to reveal…
Silicon carbide (SiC) hosts many interesting defects that can potentially serve as qubits for a range of advanced quantum technologies. Some of them have very interesting properties, making them potentially useful, e.g. as interfaces…
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive interference features due to the presence of quasi-degenerate…
Active fluids, such as cytoskeletal filaments, bacterial colonies and epithelial cell layers, exhibit distinctive orientational coherence, often characterized by nematic order and topological defects. By contrast, little is known about…
We report in this paper the numerical simulations of the capture into the 3:1 mean-motion resonance between the planet b and c in the 55 Cancri system. The results show that this resonance can be obtained by a differential planetary…
Non-equilibrium dynamics of many-body systems is important in many branches of science, such as condensed matter, quantum chemistry, and ultracold atoms. Here we report the experimental observation of a phase transition of the quantum…
Conventional molecular dynamics simulations macromolecules require long computational times because the most interesting motions are very slow compared with the fast oscillations of bond lengths and bond angles that limit the integration…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
In a companion paper, we proposed new analytical expressions of cluster sink-strengths (CSS) indispensable to any complete parameterization of rate equations cluster dynamics accounting for reaction between defect clusters populations…
We investigate the role of topology and distortions in the quantum dynamics of magnetic molecules, using a cyclic spin system as reference. We consider three variants of antiferromagnetic molecular ring, i.e. Cr$_8$, Cr$_7$Zn and Cr$_7$Ni,…
We report three-dimensional particle mechanics static calculations that predict the microstructure evolution during die-compaction of elastic spherical particles up to relative densities close to one. We employ a nonlocal contact…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
As a method for controlling active materials, researchers have suggested designing patterns of activity on a substrate, which should guide the motion of topological defects. To investigate this concept, we model the behavior of a single…
The temporal evolution of step-edge fluctuations under electromigration conditions is analysed using a continuum Langevin model. If the electromigration driving force acts in the step up/down direction, and step-edge diffusion is the…
The divacancies in SiC are a family of paramagnetic defects that show promise for quantum communication technologies due to their long-lived electron spin coherence and their optical addressability at near-telecom wavelengths. Nonetheless,…
We discuss decoherence in discrete-time quantum walks in terms of a phenomenological model that distinguishes spin and spatial decoherence. We identify the dominating mechanisms that affect quantum walk experiments realized with neutral…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
Individual spin defects in solids are promising building blocks for quantum technologies, but their deterministic creation, individual addressability, and operation near surfaces remain major challenges. Two-dimensional materials provide an…
We show that electron correlations control the photophysics of defects in SiC through both renormalization of the quasiparticle bandstructure and exciton effects. We consider the carbon vacancy, which is a well-identified defect with two…