Related papers: Structural and electronic properties of solid mole…
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…
An accurate analytic model describing high-harmonic generation (HHG) in solids is derived. Extensive first-principles simulations within a time-dependent density-functional framework corroborate the conclusions of the model. Our results…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Isolated hydrogen and hydrogen pairs in bulk diamond matrix have been studied using density functional theory calculations. The electronic structure and stability of isolated and paired hydrogen defects are investigated at different…
The properties of electrons in magnetically ordered crystals are of interest both from the viewpoint of realizing novel topological phases, such as magnetic Weyl semimetals, and from the applications perspective of creating energy-efficient…
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing defects that are both chemical (homopolar…
We report Raman scattering and visible to near-infrared absorption spectra of solid hydrogen under static pressure up to 285 GPa at 85-140 K. We obtain pressure dependences of vibron and phonon modes in agreement with previously determined…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
We study the electronic structures and dielectric functions of the simple hydrides LiH, NaH, MgH2 and AlH3, and the complex hydrides Li3AlH6, Na3AlH6, LiAlH4, NaAlH4 and Mg(AlH4)2, using first principles density functional theory and GW…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
Three fundamentally different electronic structures for 3d electron states in LaCoO3, discussed in the current literature, have been presented. We are in favour of the localized electron atomic- like approach that yields the discrete energy…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals'…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Characterization of the first ever laboratory produced metallic hydrogen sample relies on measurements of optical spectra. Here we present first-principles calculations of the reflectivity of hydrogen between 400 and 600 GPa in the…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Three new novel phases of carbon nitride (CN) bilayer, which are named as \alpha-C$_{2}$N$_{2}$, \beta-C$_{2}$N$_{2}$ and \gamma-C$_{4}$N$_{4}$, respectively, have been predicted in this paper. All of them are consisted of two CN sheets…