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We study the cohesive energy and elastic properties as well as normal modes of the Wigner and bubble crystals of the two-dimensional electron system (2DES) in higher Landau levels. Using a simple Hartree-Fock approach, we show that the…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
To investigate the electronic structure of Weyl semimetals Ta$Pn$ ($Pn=$P, As), optical conductivity [$\sigma(\omega)$] spectra are measured over a wide range of photon energies and temperatures, and these measured values are compared with…
The electronic band structure and elastic properties of the Cd${}_{16}$Se${}_{15}$Te solid state solution in the framework of the density functional theory calculations are investigated. The structure of the sample is constructed on the…
We investigate the influence of confinement on the positional order of a quasi-1D electron system trapped on the surface of liquid helium. We find evidence that the melting of the Wigner solid (WS) depends on the confinement strength, as…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
Charge density waves (CDWs) underpin the electronic properties of many complex materials. Near-equilibrium CDW order is linearly coupled to a periodic, atomic-structural distortion, and the dynamics is understood in terms of amplitude and…
The evolution of the role of lattice vibrations in the formation of the pseudogap state in strongly correlated electron systems has been investigated concerning changes in the electron-phonon coupling parameters and the concentration of…
We investigate the electronic origin of the bending stiffness of conducting molecules. It is found that the bending stiffness associated with electronic motion, which we refer to as electro-stiffness, $\kappa_{e}$, is governed by the…
We present an ab initio full-potential linearized augmented plane-wave (FLAPW) study of the structural and electronic properties of the two bulk unstable compounds FeSi (CsCl structure) and FeSi$_2$ (CaF$_2$ structure) which have recently…
Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
CaFe2As2 exhibits collapsed tetragonal (cT) structure and varied exotic behavior under pressure at low temperatures that led to debate on linking the structural changes to its exceptional electronic properties like superconductivity,…
A correlation between the change in magnetic susceptibility ({\Delta}\c{hi}exp) upon crystallization of Cu-Zr, Hf metallic glasses (MG) with their glass forming ability (GFA) observed recently is found to apply to Cu-Ti and Zr-Ni alloys,…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
A comprehensive study of selected properties of four (TiZrNbCu)_1-xNi_x (x \le 0.25) amorphous high entropy alloys (a-HEA) has been performed. The samples were ribbons about 20 \mum thick and their fully amorphous state was verified by…
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…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Multicomponent nitrides are a hot research topic in the search of hard coatings. The effect of substitutions on the phase stabilities, magnetic, and elastic properties of $Al_{1-x-y}Cr_{x}Ti_{y}N$ $(0\leq x,y\leq1)$ was studied using first…