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Understanding the oxidation and reduction mechanisms of catalytically active transition metal nanoparticles is important to improve their application in a variety of chemical processes. In nanocatalysis the nanoparticles can undergo…
ZnO nanoparticles (NP) of size less than around 20 nm inside a chamber exhibits complete reduction in their visible photoluminescence (PL) intensity when partial pressure of oxygen in the surrounding gaseous environment is decreased by…
The selfconsistent model for the temperature dependence of photoconversion efficiency $\eta$ for highly efficient silicon solar cells (SCs) is developed. It is demonstrated that effect of the efficiency decrease due to increasing…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
Electrically driven on-chip electron sources that do not need to be heated have been long pursued because the current thermionic electron sources show the problems of high power consumption, slow temporal response, bulky size, etc., but…
Tight binding molecular dynamics simulations, with a non orthogonal basis set, are performed to study the fragmentation of carbon fullerenes doped with up to six silicon atoms. Both substitutional and adsorbed cases are considered. The…
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…
The room-temperature longitudinal piezoresistance of n-type and p-type crystalline silicon along selected crystal axes is investigated under uniaxial compressive stresses up to 3 GPa. While the conductance ($G$) of n-type silicon eventually…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
Future laser-interferometric gravitational wave detectors (GWDs) will potentially employ test mass mirrors from crystalline silicon and a laser wavelength of $1550\,\rm{nm}$, which corresponds to a photon energy below the silicon bandgap.…
Divacancy in its neutral charge state (V$_\text{C}$V$_\text{Si}^0$) in 4H silicon carbide (SiC) is a leading quantum bit (qubit) contender. Owing to the lattice structure of 4H SiC four different V$_\text{C}$V$_\text{Si}$ configurations can…
Condensation processes, which are responsible for the main chemical differences between gas and solids in the Galaxy, are the major mechanisms that control the cycle of dust from evolved stars to planetary systems. However, they are still…
We present results of molecular dynamics simulations of the electron system on the surface of liquid helium. The simulations are done for 1600 electrons with periodic boundary conditions. Electron scattering by capillary waves and phonons…
The present study is devoted to the detailed numerical analysis of the combustion waves propagation through the lean hydrogen-air mixtures with suspended micro-droplets of water. Considered gaseous mixtures are characterized by a relatively…
Silicon has been long known as a poor light emitter due to its indirect band gap and strong phonon-assisted decay of the excited states. Nevertheless, we have revealed efficient quasi-monochromatic photoluminescence at 368 nm from bulk…
Laser pulses with a duration of the order of femtoseconds lead to a strong excitation, heating and potentially to ablation of the irradiated material. During the time of strong excitation, the interaction of the atoms and thus the material…
We investigate the physical structure of the gas component of the disk around the pre-main-sequence star HD169142. The 13CO and C18O J=2-1 line emission is observed from the disk with 1.4'' resolution using the Submillimeter Array. We adopt…
Si deposition on H terminated Si(100)-2x1 and 3x1 surfaces at temperatures 300-530 K is studied by scanning tunneling microscopy. Hydrogen apparently hinders Si adatom diffusion and enhances surface roughening. The post-growth annealing…
Photonic nanocavities are a key component in many applications because of their capability of trapping and storing photons and enhancing interactions of light with various functional materials and structures. The maximal number of photons…
The crystallization of amorphous solids under ultrafast laser irradiation represents a paradigm of non-equilibrium phase transitions, where the interplay between electromagnetic energy localization and atomic-scale dynamics remains largely…