Related papers: Vibrational behaviour of a realistic amorphous-sil…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
A structural model of a one-component $\sigma$-phase crystal has been constructed by means of molecular dynamics simulation. The phonon dispersion curves and the vibrational density of states were computed for this model. The dependence of…
We present a numerical simulation study of the density-dependence (rho = 2.2 - 4.0 g/cm^3) of the high-energy collective dynamics in vitreous silica at mesoscopic wavevectors (Q = 1 - 18 nm^-1). The density-dependence of the longitudinal…
We use molecular dynamics computer simulations to study the relaxation dynamics of Na2O-2(SiO2) in its molten, highly viscous state. We find that at low temperatures the incoherent intermediate scattering function for Na relaxes about 100…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
The anharmonic decay rates of atomic vibrations in amorphous silicon (a-Si) and paracrystalline silicon (p-Si), containing small crystalline grains embedded in a disordered matrix, are calculated using realistic structural models. The…
Dissipation in the flexural dynamics of doubly clamped nanomechanical bar resonators is investigated using molecular dynamics simulation. The dependence of the quality factor Q on temperature and the size of the resonator is calculated from…
The study of the effects of the density variations on the vibrational dynamics in vitreous silica is presented. A detailed analysis of the dynamical structure factor, as well as of the current spectra, allows the identification of a…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
We show through simulations of amorphous solids prepared in open boundary conditions that they possess significantly fewer low-frequency vibrational modes compared to their periodic boundary counterparts. Specifically, using measurements of…
We show that a {\em vibrational instability} of the spectrum of weakly interacting quasi-local harmonic modes creates the maximum in the inelastic scattering intensity in glasses, the Boson peak. The instability, limited by anharmonicity,…
We study the dynamic structure factor $S(k,\omega)$ of the spin-1/2 chain with long-range, power-law decaying unfrustrated (sign alternating) Heisenberg interactions $J_r \sim (-1)^{r-1} r^{-\alpha}$ by means of stochastic analytic…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
We comprehensively study mechanical and vibrational properties of dimer packings in three-dimensional space with particular attention on critical scaling behaviors near the jamming transition. First, we confirm the dependence of the packing…
The $\gamma^{*}\rho^0\to\pi^0$ transition form factor is extracted from recent result for the $\gamma^* \gamma^* \pi^0$ form factor obtained in the extended hard-wall AdS/QCD model with a Chern-Simons term. In the large momentum region, the…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
The boson peak (BP) is an excess of vibrational states over the Debye law appearing at terahertz frequencies. It is found in all glasses and marks the crossover between the long-wavelength behavior, where the solid can be considered as an…
The structure, electronic and dynamic properties of the two layered alpha (litharge) and beta (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the…
In three previous Papers we analysed the origin of the properties of halo substructure found in simulations. This was achieved by deriving them analytically in the peak model of structure formation, using the statistics of nested peaks…
Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyse the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We…