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Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
Quantum molecular dynamic simulations are introduced to study the dynamical, electrical, and optical properties of carbon dioxide under dynamic compressions. The principal Hugoniot derived from the calculated equation of states is…
We have performaed molecular dynamics simulations of Fe(80)Ni(20) alloys using an inter-atomic potential of the EAM-type which allows the simulation of the martensite-austenite transition. We present results, showing the development of an…
Starting from our previous work where we have obtained a system of coupled integro-differential equations for acoustic sound waves and phonon density fluctuations in 2D crystals, we derive here the corresponding hydrodynamic equations and…
We study the electronic and dynamic properties of a one-dimensional Thue-Morse chain within the framework of the transfer model. By means of direct diagonalization of the Hamiltonian matrix we first show that the trace map of the transfer…
We report the studies of ultrafast electron nanocrystallography on size-selected Au nanoparticles (2-20 nm) supported on a molecular interface. Reversible surface melting, melting, and recrystallization were investigated with dynamical…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
High-resolution angle-resolved photoemission spectroscopy and ultrafast optical pump-probe spectroscopy were used to study semimetallic 1T - TiTe2 quasiparticle dispersion and dynamics. A kink and a flat band, having the same energy scale…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of different materials. Aluminum (Al) and titanium nitride…
We have performed quantum molecular dynamics simulations for dense helium to study the nonmetal-to-metal transition at high pressures. We present new results for the equation of state and the Hugoniot curve in the warm dense matter region.…
A powerful technique is introduced for simulating mechanical and electromechanical properties of one-dimensional nanostructures under arbitrary combinations of bending, twisting, and stretching. The technique is based on a novel control of…
Slow dynamics of difluorotetrachloroethane in both supercooled plastic crystal and supercooled liquid states have been investigated from Molecular Dynamics simulations. The temperature and wave-vector dependence of collective dynamics in…
We present a model to describe thermophysical and optical properties of two-temperature systems consisted of heated electrons and cold ions in a solid lattice that occur during ultrafast heating experiments. Our model is based on ab initio…
New Molecular Dynamics simulations have been carried out in order to get an insight on the physical mechanisms that determine the drift mobility of negative Oxygen ions in very dense Neon gas in the supercritical phase close to the critical…
The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic is studied using the DFT calculations. We calculated the phonon dispersions and phonon densities of states along two high symmetry paths of the Brillouin zone by…
We have used a shell model to study the phonon dynamics of multiferroic manganites RMnO3 (R= Tb, Dy, Ho). The calculated phonon dynamical properties, crystal structure, Raman frequencies and specific heat are found to be in good agreement…
We present a numerical model allowing to determine the electron and lattice temperature dynamics in a gold nanoparticle under subpicosecond pulsed excitation, as well as that of the surrounding medium. For this, we have used the…
We develop a microscopic theory of dynamic structure factor to describe the Bogoliubov-Anderson-Goldstone phonon mode and its damping rate in a strongly interacting Fermi gas at finite temperature. It is based on a density functional…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…