Related papers: First principles study of structural stability and…
Quantum dot (QD) assemblies are nanostructured networks made from aggregates of QDs and feature improved charge and energy transfer efficiencies compared to discrete QDs. Using first-principles many-body perturbation theory, we…
Semiconductor nanowhiskers made of III-V compounds exhibit great potential for technological applications. Controlling the growth conditions, such as temperature and diameter, it is possible to alternate between zinc blend and wurtzite…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We examine the structure of compact metal nanoparticles (NPs) forming polyhedral sections of face centered (fcc) and body centered (bcc) cubic lattices, which are confined by facets characterized by highly dense {100}, {110}, and {111}…
A detailed numerical simulation of quasistatic hysteresis loops of dense clusters of interacting magnetic nanoparticles is carried out. Both clusters of magnetically soft and magnetically hard nanoparticles are considered. The clusters are…
The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several…
Intrinsic properties of a compound (e.g., electronic structure, crystallographic structure, optical and magnetic properties) define notably its chemical and physical behavior. In the case of nanomaterials, these fundamental properties…
On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic…
The behavior of nanostructures under high strain-rate conditions has been object of interest in recent years. For instance, recent experimental investigations showed that at high velocity impacts carbon nanotubes can unzip resulting into…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Geometric optimization and electronic properties of Stone-Wales defective antimonene nanotubes are calculated by the method of first -principle calculations based on density functional theory. Various nanotubes are investigated according to…
We present results on the structural properties of massive passive galaxies in three clusters at $1.39<z<1.61$ from the KMOS Cluster Survey. We measure light-weighted and mass-weighted sizes from optical and near-infrared Hubble Space…
The electronic density of state and optical properties of the SI methane hydrates with three different configurations are calculated by first-principle, including (abbreviated as cI, similarly hereinafter), each cage is fully filled with…
We present a study of the magnetic susceptibility $\chi_{mol}$ under variable hydrostatic pressure on single crystals of Cs$_2$CuCl$_{4-x}$Br$_x$. This includes the border compounds \textit{x} = 0 and 4, known as good realizations of the…
We present the results of a series of one-dimensional N-body and hydrodynamical simulations which have been used for testing the different clustering properties of baryonic and dark matter in an expanding background. Initial Gaussian random…
The atomic structure, mechanical and thermodynamic stability of vacancy clusters in Cu are studied by atomistic simulations. The most stable atomic configuration of small vacancy clusters is determined. The mechanical stability of the…
We present a scheme for obtaining stable Casimir suspension of dielectric nontouching objects immersed in a fluid, validated here in various geometries consisting of ethanol-separated dielectric spheres and semi-infinite slabs. Stability is…