Related papers: Structural properties of various sodium thiogerman…

We analyze the dependence of relative proportion of various characteristic clusters in binary alcali-borate glasses on modifier's concentration $x$. A pure $B_2O_3$ glass contains a huge amount of boroxol rings and some amount of boron…

This study underscores the pivotal role of sodium (Na) supply in optimizing the optoelectronic properties of wide bandgap (~1.6 eV) Cu(In,Ga)S2 (CIGS) thin film absorbers for high efficiency solar cells. Our findings demonstrate that the…

We study a calcium aluminosilicate glass of composition (SiO$_2$)$_{0.67}$-(Al$_2$O$_3$)$_{0.12}$-(CaO)$_{0.21}$ by means of molecular-dynamics (MD) simulations, using a potential made of two-body and three-body interactions. In order to…

A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level…

Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…

We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…

We investigate structural order in glassy water by performing classical molecular dynamics simulations using the extended simple point charge (SPC/E) model of water. We perform isochoric cooling simulations across the glass transition…

The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…

Small-angle scattering is a commonly used tool to analyze the dispersion of nanoparticles in all kinds of matrices. Besides some obvious cases, the associated structure factor is often complex and cannot be reduced to a simple interparticle…

Molecular dynamics simulations were performed to study the effects of Si solute on the glass formation and crystallization of Pd liquid. Pure Pd sample prepared by quenching process with cooling rate of $10^{13}$ K/s can be in an amorphous…

SnO2 nanoparticles with different percentage of Al (5%, 15%, and25%) were synthesized by sol-gel method. The structure and nature of nanoparticles are determined by of X-ray diffraction analysis. Also morphology of the samples is evaluated…

Sodium atoms and clusters (N<5) on graphite (0001) are studied using density functional theory, pseudopotentials and periodic boundary conditions. A single Na atom is observed to bind at a hollow site 2.45 A above the surface with an…

Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…

Weak bond disorder disrupts the expected spin-liquid ground-state of the ideal $S$ = 1/2 Heisenberg pyrochlore antiferromagnet. Here we introduce a single crystal study of the structural and magnetic properties of the bond-disordered…

The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…

Using molecular dynamics computer simulations we investigate how the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample has been quenched. This is done by studying a two component…

The crystal structures of the quasi-one-dimensional organic salts (TMTTF)$_2$PF$_6$ and (TMTSF)$_2$PF$_6$ were studied by pressure-dependent x-ray diffraction up to 10 GPa at room temperature. The unit-cell parameters exhibit a clear…

Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…

The structural evolution with temperature of pure silica (SiO2), sodium-silicate (5Na2O-95SiO2, 10Na2O-90SiO2 and 25Na2O-75SiO2) and albite (15Na2O-15Al2O3-75SiO2) glasses previously densified from hot compression is monitored with a…

The structure of Ge$_{22}$Ga$_3$Sb$_{10}$S$_{65}$ and Ge$_{15}$Ga$_{10}$Sb$_{10}$S$_{65}$ glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at…