Related papers: Dynamic Structure Factor of Liquid and Amorphous G…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
In the upcoming process to overcome the limitations of the standard von Neumann architecture, synaptic electronics is gaining a primary role for the development of in-memory computing. In this field, Ge-based compounds have been proposed as…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
The dynamic structure factor of a normal Fermi gas is investigated by using the moment method for the Boltzmann equation. We determine the spectral function at finite temperatures over the full range of crossover from the collisionless…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Applying numerical techniques to a model recently proposed for the one dimensional spin-Peierls compound CuGeO_3, we calculate dynamical properties that can be directly compared with inelastic neutron scattering data and angle-resolved…
We propose an ansatz without adjustable parameters for the calculation of dynamical structure factor. The ansatz combines quasi-particle Green's function, especially the contribution from the renormalization factor, and the…
Although 2D solids and their vdW heterostructures have garnered much attention recently, their amorphous forms have been less explored. We present a detailed analysis of the structural, electronic, and thermal properties of 2D amorphous…
We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…
Ab initio calculations of the spin wave stiffness constant $D$ for elemental Fe and Ni performed by different groups in the past have led to values with a considerable spread of 50-100 %. We present results for the stiffness constant $D$ of…
Recently, Imambekov and Glazman [Phys. Rev. Lett. 100, 206805 (2008)] showed that the dynamic structure factor (DSF) of the 1D Bose gas demonstrates power-law behaviour along the limiting dispersion curve of the collective modes and…
We investigate the dynamic structure factor of a system of Bose particles at zero temperature using quantum Monte Carlo methods. Interactions are modeled using a hard-sphere potential of size $a$ and simulations are performed for values of…
The microscopic dynamics in liquid gallium (l-Ga) at melting (T=315 K) has been studied by inelastic x-ray scattering. We demonstrate the existence of collective acoustic-like modes up to wave-vectors above one half of the first maximum of…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We present results of electronic band structure, Fermi surface and electron transport properties calculations in orthorhombic $n$- and $p$-type SnSe, applying Korringa-Kohn-Rostoker method and Boltzmann transport approach. The analysis…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…