Related papers: Structural and electronic properties of solid mole…
Dependence of transition frequencies on the fine structure constant $\alpha=e^2/\hbar c$ is calculated for several many-electron systems which are used or planned to be used in the laboratory search for the time variation of the fine…
The present review includes the description of theoretical methods for the investigations of the spectra of hydrogen-like systems. Various versions of the quasipotential approach and the method of the effective Dirac equation are…
Transition metal doping is commonly used for altering the properties of solid-state materials to suit applications in science and technology. Partially filled $d$-shells of transition metal atoms lead to electronic states with diverse…
We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…
In this letter, we report the structural, elastic, and quasiparticle band structure of cynauric triazide. The structural properties using a dispersion corrected method to treat van der Waals (vdW) forces offers a significant improvement in…
Elucidating the phase diagram of solid hydrogen is a key objective in condensed matter physics. Several decades ago, it was proposed that at low temperatures and high pressures, solid hydrogen would be a metal with a high superconducting…
In a common paradigm, the electronic structure of condensed matter is divided into weakly and strongly correlated compounds. While conventional band theory usually works well for the former class, many-body effects are essential for the…
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro-gen. We focus mostly on phases II and III of hydrogen,…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Based on first-principles calculations we performed a systematic study of the energetic stability, structural characterization, and electronic properties of the fully oxidized $A_{2}B$, electrenes, with the following combinations, (i)…
Generalized theory of the normal properties of the metal in the case of the electron-phonon (EP) systems with not constant density of electronic states is used to examine the normal state of the SH3 and SH2 phase of the hydrogen sulfide at…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The 2D semiconducting transition metal dichalcogenides (e.g., WS2) host strong coupling between various degrees of freedom leading to potential applications in next-generation device applications including optoelectronics. Such applications…
We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…
Using density functional methods we calculated structural and electronic properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3 (X=Cl,Br). Both compounds are narrow band insulator materials with a gap between valence and…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…