Related papers: Ab initio calculation of the dynamical properties …
Low-frequency Raman and inelastic neutron scattering of amorphous bis-phenol A polycarbonate is measured at low temperature, and compared. The vibrational density of states and light-vibration coupling coefficient are determined. The…
Plane-wave pseudopotential methods and density functional perturbation theory are used to calculate the phonon density of states and thermodynamic functions of h-P4O10. The calculated vibrational spectrum is in good agreement with the…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
We study various properties of the vibrational normal modes for Coulomb-interacting particles in two-dimensional irregular confinement using numerical simulations. By analyzing the participation ratio and spectral statistics, we…
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 vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp3 bonded derivatives of graphene have different phonon dispersion relations and phonon density of states as expected…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
Finite temperature charmonium spectral functions in the pseudoscalar(PS) and vector(V) channels are studied in lattice QCD with 2+1 flavours of dynamical Wilson quarks, on fine isotropic lattices (with a lattice spacing of 0.057fm), with a…
In the present article, performance of a glazed photovoltaic thermal system integrated with phase change materials (GPVT/PCM) is numerically examined based on both energy and exergy viewpoints. The effect of PCM volumetric fraction and…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Here we have used the density functional theory (DFT) with the GGA-PBE approximation to investigate the structural, mechanical, electronic, hardness, thermal, superconductivity and optoelectronic properties under pressure for monoclinic…
In this study, we analyzed the pressure-volume ($P-V$) relationship of elements using the equation of state at an ambient temperature within the multi-megabar pressure range of 200-300 GPa. We investigated the compressibility of elements…
The structural and dynamical properties of FePt nanoparticles were studied within the density functional theory. The effect of size and chemical composition on dynamical stability of nanoparticles was investigated for the cuboctahedral and…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
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 study the motion of strongly inelastic particles in a narrow vibrating tube using molecular dynamics simulation. At low frequency of the vibration, we observe qualitative changes of the motion, as the depth of the pile increases. The…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
We exactly analyze the vibrational properties of a chain of harmonic oscillators in contact with local Langevin heat baths. Nonequilibrium steady-state fluctuations are found to be described by a set of mode-temperatures, independent of the…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…