Related papers: Molecular Dynamics Study of Defect Evolution Mecha…
3C-SiC epitaxially grown on Si displays a large wealth of extended defects. In particular, single, double and triple stacking faults (SFs) are observed in several experiments to coexist. Overabundance of defects has so far limited the…
Neutral silicon-carbon divacancy (V$_{Si}$V$_{C}$) in cubic silicon carbide (3C-SiC) is a promising class of point defects for quantum technologies based on active crystalline centers. Within the theoretical framework of spin-polarized…
We derive from a microscopic Hamiltonian a set of stochastic equations of motion for a system of spinless charged particles in an electromagnetic (EM) field based on a consistent application of a dimensionful 1/c expansion of quantum…
A non-equilibrium steady state can be characterized by a nonzero but stationary flux driven by a static external force. Under a weak external force, the drift velocity is difficult to detect because the drift motion is feeble and submerged…
Attosecond charge migration is a periodic evolution of the charge density of a molecule on a time scale defined by the energy intervals between the electronic states involved. Here, we report the observation of charge migration in neutral…
Solid-state spin defects are attractive candidates for developing quantum sensors and simulators. The spin and charge degrees of freedom in large defect ensembles are a promising platform to explore complex many-body dynamics and the…
Spin defects in silicon carbide (SiC) with mature wafer-scale fabrication and micro/nano-processing technologies have recently drawn considerable attention. Although room temperature single-spin manipulation of colour centres in SiC has…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
Interatomic Coulombic Electron Capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. While previous theoretical investigations assumed fixed nuclei,…
The persistent dynamics in systems out of equilibrium, particularly those characterized by annihilation and creation of topological defects, is known to involve complicated spatiotemporal processes and is deemed difficult to control. Here…
Identifying scalable materials systems that exhibit quantum behavior is a central challenge in quantum information science. Point defects in certain wide-bandgap semiconductors are promising in this regard due to the maturity of…
Ongoing efforts in quantum engineering have recently focused on integrating magnonics into hybrid quantum architectures for novel functionalities. While hybrid magnon-quantum spin systems have been demonstrated with nitrogen-vacancy (NV)…
This communication presents a comparative study on the charge transport (in transient and steady state) in bulk n-type doped SiC-polytypes: 3C-SiC, 4H-SiC and 6H-SiC. The time evolution of the basic macrovariables: the electron drift…
We use detailed numerical simulations of the coupled chemical, thermal and dynamical evolution of the gas in a turbulent molecular cloud to study the usefulness of the [CI] 609 micron and 370 micron fine structure emission lines as tracers…
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the…
The peridynamic model of a solid does not involve spatial gradients of the displacement field and is therefore well suited for studying defect propagation. Here, bond-based peridynamic theory is used to study the equilibrium and steady…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
The controlled generation and manipulation of atom-like defects in solids has a wide range of applications in quantum technology. Although various defect centres have displayed promise as either quantum sensors, single photon emitters or…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…