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We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
The remarkable and fascinating properties of two-dimensional materials have raised them to the rank of most promising candidates for technological applications. In particular, the possibility of long-range ferromagnetic order in 2D…
At ambient pressure CaFe2As2 has been found to undergo a first order phase transition from a high temperature, tetragonal phase to a low temperature orthorhombic / antiferromagnetic phase upon cooling through T ~ 170 K. With the application…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
The profile of suspended silicon nitride thin films patterned with one-dimensional subwavelength grating structures is investigated using Atomic Force Microscopy. We first show that the results of the profilometry can be used as input to…
The dinitrides CN2, SiN2, and GeN2 in assumed pyrite-type structures are studied by means of density functional theory using both ultrasoft pseudopotentials and the augmented spherical wave (ASW) method. The former two materials constitute…
The optical properties of C$_{60}$ single crystals, intercalated with nitrogen molecules, were investigated by the spectral-luminescence method in the temperature range 20 - 230 K. The saturation was carried out under the pressure of 30…
The structural analogue of iron-based superconductors the BaMn$_2$P$_2$ and BaMn$_2$As$_2$ compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic (AFM)…
We report low-temperature and high-pressure measurements of the electrical resistivity \rho(T) of the antiferromagnetic compound NiS_2 in its high-pressure metallic state. The form of \rho(T) suggests that metallic antiferromagnetism in…
Recently, single crystalline carbon nitride 2D material with a C3N stoichiometry has been synthesized. In this investigation, we explored the mechanical response and thermal transport along pristine, free-standing and single-layer C3N. To…
A previously unknown thermodynamically stable high-pressure phase of BeF$_{2}$ has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has $C2/c$ space group symmetry and…
Magnetic properties in the quasi-one-dimensional organic salt (TMTTF)2SbF6 are investigated by 13C NMR under pressures. Antiferromagnetic phase transition at ambient pressure (AFI) is confirmed. Charge-ordering is suppressed by pressure and…
PH3 is studied to understand the superconducting transition and responsible stoichiometry under high pressure by means of Raman, IR, and x-ray diffraction (XRD) measurements, and theoretical calculations. It is found PH3 is stable up to…
In the present work, a thin film was deposited on quartz substrate by reactive RF magnetron sputtering of high purity (99.999%) aluminium target using ultra-high pure (Ar + N2) gas mixture. The percentage ratio of Ar and N2 in the gas…
The behavior of energy polydisperse $2d$ Lennard-Jones fluid (in thin-film geometry) is studied subjected to linear flow field using molecular dynamics simulations. By considering neutral and selective substrates we systematically explore…
Understanding how strongly correlated two-dimensional (2D) systems can give rise to unconventional superconductivity with high critical temperatures is one of the major unsolved problems in condensed matter physics. Ultracold 2D Fermi gases…
The rapid progress in the production and cooling of molecular gases indicates that experimental studies of quantum gases with a strong dipolar interaction is soon within reach. Dipolar gases are predicted to exhibit very rich physics…
Transformation of graphene flakes to fullerenes assisted by Ni clusters is investigated using molecular dynamics simulations. The bond-order potential for Ni-C systems is developed. The potential reproduces the experimental and…
Heterostructures prepared from graphene and fluorographene (FG) using the technology of 2D printing on solid and flexible substrates were fabricated and studied. Excellent stability of printed graphene layers and, to a lesser degree,…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…