Related papers: Electron core ionization in compressed alkali meta…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
We theoretically investigate the ground state properties of ferromagnetic metal/conjugated polymer interfaces. The work is partially motivated by recent experiments in which injection of spin polarized electrons from ferromagnetic contacts…
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…
Strong electron interactions in solids increase effective mass, and shrink the electronic bands [1]. One of the most unique and robust experimental facts about iron-based superconductors [2-4] is the renormalization of the conduction band…
Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides resulting in numerous compounds forming homologous series $n$FeO$\cdot m$Fe$_2$O$_3$ and the appearance of FeO$_2$. Here, based on the results…
Metal crystals with tetrahedral packing are known as Frank-Kasper phases with large unit cells with the number of atoms from hundreds to thousands. The main factors of the formation and stability of these phases are the atomic size ratio…
Metal-organic frameworks comprehend a wide class of hybrid organic-inorganic materials with general structure A$_m$BX$_n$, with $A$ and $X$ being organic molecules and B a metal cation. This often results in enhanced structural flexibility…
Hybrid magnonic quantum systems have drawn increased attention in recent years for coherent quantum information processing, but too large magnetic damping is a persistent concern when metallic magnets are used. Their intrinsic damping is…
The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
Valence transitions in strongly correlated electron systems are caused by orbital hybridization and Coulomb interactions between localized and delocalized electrons. The transition can be triggered by changes in the electronic structure and…
Grand canonical Monte Carlo simulation results are reported for an electric double layer modelled by a planar charged hard wall, anisotropic shape cations, and spherical anions at different electrolyte concentrations and asymmetric…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
The possibility of the formation of an electron-hole liquid in the type II heterostructures based on monolayers (bilayers) of transition metal dichalcogenides is considered. It is indicated that additional valleys in the conduction band,…
Ion energy distributions have been determined at the rf-bias electrode in an inductively-coupled acetylene-argon plasma for various substrate bias voltages and frequencies under conditions suitable for film deposition. These are compared…
The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is…
Electron-phonon coupling was believed to govern the carrier transport in halide perovskites and related phases. Here we demonstrate that electron-electron interaction plays a direct and prominent role in the low-temperature electrical…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
The early stages of high energy heavy ion collisions are studied in the Color Glass Condensate framework, with a real-time classical lattice simulation. When increasing the coupling constant, we observe a rapid increase of the ratio of…