Related papers: Atomistic structure of amorphous silicon nitride f…
Spin-active color centers are the basis of solid-state defect systems utilized in quantum technologies. Although silicon is an emerging host material for quantum defects, there is an urgent need to characterize color centers with a non-zero…
We study the spin-1 pyrochlore material NaCaNi$_2$F$_7$ with a combination of molecular dynamics simulations, stochastic dynamical theory and linear spin wave theory. The dynamical structure factor from inelastic neutron scattering is well…
The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectively -- the latter being defined as showing localized…
Deep inelastic scattering is considered in a statistical model of the nucleon. This incorporates certain features which are absent in the standard parton model such as quantum statistical correlations which play a role in the propagation of…
It is now well established that materials are stronger when their dimensions are reduced to submicron scale. However, what happens at dimensions such as a few tens of nanometers or lower remains largely unknown, with conflicting reports on…
Structural order parameters of a smectic liquid crystal confined into the columnar form of porous silicon are studied using neutron scattering and optical spectroscopic techniques. It is shown that both the translational and orientational…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
We review the ab initio symmetry-adapted (SA) framework for determining the structure of stable and unstable nuclei, along with related electroweak, decay and reaction processes. This framework utilizes the dominant symmetry of nuclear…
Analyses of high energy elastic pp and $\bar pp$ scattering data from CERN ISR and SPS Collider seem to provide strong evidence in favor of the gauged nonlinear sigma-model of the nucleon. This model describes the nucleon as a topological…
Due to the internal structure of the nucleon, we should expect, in general, that the effective meson nucleon parameters may change in nuclear medium. We study such changes by using a chiral confining model of the nucleon. We use…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The nucleon structure study in nuclear deep inelastic scattering is considered. It is shown that nuclear data provide a new source of information about dynamics of parton distributions in the nucleon. An example of the neutron structure…
Mechanical properties of a nanomechanical resonator have a significant impact on the performance of a resonant Nano-electromechanical system (NEMS) device. Here we study the mechanical properties of suspended membranes fabricated out of…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
The negatively charged boron vacancy ($\mathrm{V}_{\mathrm{B}}^-$) in hexagonal boron nitride (hBN) has garnered significant attention among defects in two-dimensional materials. This owes, in part, to its deterministic generation,…
While the main features of atomic nuclei are well described by nuclear mean-field models, there is a large and growing body of evidence which indicates an important additional role played by spatially-correlated nucleon-nucleon structures.…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
How to stabilize nitrogen-rich high-energy-density molecules under conventional conditions is particularly important for the energy storage and conversion of such systems and has attracted extensive attention. In this work, our theoretical…
Using various relativistic mean-field models, including the nonlinear ones with meson field self-interactions, those with density-dependent meson-nucleon couplings, and the point-coupling models without meson fields, we have studied the…