Related papers: Structural simplicity and complexity of compressed…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…
The interplay between linearly dispersing or Dirac-like, and flat electronic bands, for instance, in the kagome ferromagnets, has attracted attention due to a possible interplay between topology and electronic correlations. Here, we report…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…
A theoretical study proposes the atomic configuration of electron-beam irradiated C$_{60}$ thin films. We examined the electronic structure and electron-transport properties of the C$_{60}$ clusters using density-functional calculations and…
The physics of an electron solid, held on a cryogenic liquid surface by a pressing electric field, is examined in a low-density regime that has not been explored before. We consider the effect of the pressing field in distorting the surface…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…
Single electrons can be conceived as the simplest quantum nodes in a quantum network. Between electrons, single photons can act as quantum channels to exchange quantum information. Despite this appealing picture, in conventional materials,…
It has been shown that the presence of a metal plate near a double quantum well with spatially separated electron and hole layers may lead to a drastic reconstruction of the system state with the formation of stable charged complexes of…
We studied the electronic structure of high quality Cr(110) films grown on W(110) surface employing photoemission spectroscopy. Experiments on the differently aged samples revealed distinct signatures of the surface and bulk features in the…
Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…
We investigated the equilibrium properties of a one-dimensional system of classical particles which interact in pairs through a bounded repulsive potential with a Gaussian shape. Notwithstanding the absence of a proper fluid-solid phase…
With the advent of optical clocks featuring fractional frequency uncertainties on the order of $10^{-17}$ and below, new applications such as chronometric levelling with few-cm height resolution emerge. We are developing a transportable…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…
The electronic structure of some europium chalcogenides and pnictides is calculated using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the…
Single crystal x-ray diffraction, magnetic susceptibility, heat capacity, and electrical resistivity measurements are reported for the new tetragonal compound Ce$_{2}$PdGe$_{3}$, which forms in the space group $P4_{2}/mmc$ (\#131) $-$ a…