Related papers: Dynamic Structure Factor of Liquid and Amorphous G…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at…
We have carried out a microscopic study of the dynamic structure factor of liquid $^4$He across the normal-superfluid transition temperature using the path integral Monte Carlo method. The ill-posed problem of the inverse Laplace transform,…
We present a comparative theoretical and experimental study of dynamic structure factors (momentum-dependent loss functions) of the noble metals Cu, Ag, and Au in the energy range of 0$-$60 eV. The emphasis is on theoretical results that…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice…
In this paper we demonstrate that the weak temperature dependence of structure factor of supercooled liquids, a defining feature of the glass transition, is a consequence of the averaging of the scattering intensity either due to the use of…
Structural and dynamical properties of AsSe4 liquids have been studied by ab initio molecular dynamics simulations as a function of temperature. Calculated neutron structure factors are in good agreement with experimental data. Results show…
Using a realistic flexible molecule model of the fragile glass former orthoterphenyl, we calculate via molecular dynamics simulation the collective dynamic structure factor, recently measured in this system by Inelastic X-ray Scattering.…
Relevant features of the dynamic structure function $S(q,\omega)$ in $^3$He-$^4$He mixtures at zero temperature are investigated starting from known properties of the ground state. Sum rules are used to fix rigorous constraints to the…
We calculate the dynamic structure function of two-dimensional liquid $^4$He at zero temperature employing a quantitative multi-particle fluctuations approach up to infinite order. We observe a behavior that is qualitatively similar to the…
The quantum modes of a nonlinear Klein-Gordon lattice have been computed numerically [L. Proville, Phys. Rev. B 71, 104306 (2005)]. The on-site nonlinearity has been found to lead to phonon bound states. In the present paper, we compute…
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…
High-resolution, inelastic x-ray scattering measurements of the dynamic structure factor S(Q,\omega) of liquid water have been performed for wave vectors Q between 4 and 30 nm^-1 in distinctly different thermodynamic conditions (T= 263 -…
We present a comprehensive computational study on the properties of face-centered cubic and hexagonal chalcogenide Ge2Sb2Te5. We calculate the electronic structure using density functional theory (DFT); the obtained density of states (DOS)…
We calculate thermodynamic and structural quantities of a fluid of hard spheres of diameter $\sigma$ in a quasi-one-dimensional pore with accessible pore width $W $ smaller than $\sigma$ by applying a perturbative method worked out earlier…
A systematic expression quantifying the wave energy skewing phenomenon as a function of the mechanical characteristics of a non-isotropic structure is derived in this study. A structure of arbitrary anisotropy, layering and geometric…
The dynamic structure factor of a harmonically trapped Bose gas has been calculated well above the Bose-Einstein condensation temperature by treating the gas cloud as a canonical ensemble of noninteracting classical particles. The static…
We compute the momentum resolved dynamical spin structure factor $S(k,\omega)$ of the SU(4) Heisenberg model on the honeycomb lattice assuming the $\pi$-flux Dirac spin liquid ground state by two methods: (i) variationally using Gutzwiller…
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…