相关论文: Electronic structure of clusters (LiBC)_n: n=1, 2,…

How the macroscopic quantum coherence can resist to the decoherence attacks of high temperature is a major challenge for the science of the 21st century. Superstripes 2017 conference held in Ischia on June 2017 has been focused on the new…

The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…

First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…

Models of superconductors having a quasi-one-dimensional crystal structure based on the convoluted into a tube Ginzburg sandwich, which comprises a layered dielectric-metal-dielectric structure, have been suggested. The critical crystal…

A systematic electronic structure analysis was conducted for M(L)$_n$ molecular electrides and their corresponding alkalide units M(L)$_n$M' (M/M' = Na, K and L = Tren, Azacryptand, TriPip222 and $n$ = 1, 2). All complexes belong to the…

We report a detailed study of the electronic and structural properties of the 39K superconductor \mgbtwo and of several related systems of the same family, namely \mgalbtwo, \bebtwo, \casitwo and \cabesi. Our calculations, which include…

We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…

A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…

We study the formation of the photonic band structure in small clusters of dielectric spheres. The first signs of the band structure, an attribute of an infinite crystal, can appear for clusters of 5 particles. Density of resonant states of…

First Principles calculations are performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its electronic and optoelectronic properties. Various calculation schemes like GGA, GGA+SOC and the highly accurate modified Becke…

The notion of strong electronic correlations arose in the context of $d$-metal oxides such as NiO but can be exemplified on systems as simple as the H$_2$ molecule. Here we shed light on correlation effects on B$_6^{2-}$ clusters as found…

Group-5 transition metal ditellurides $M$Te$_2$ ($M$ = V, Nb, Ta) are unique CdI$_2$-type layered materials that exhibit peculiar quasi-one-dimensional intralayer superstructures, known as ribbon-chains and butterfly-like clusters of $M$…

Determining the electronic structure of La$_3$Ni$_2$O$_7$ is an essential step towards uncovering their superconducting mechanism. It is widely believed that the bilayer apical oxygens play an important role in the bilayer La$_3$Ni$_2$O$_7$…

Energy storage technologies that can meet the unprecedented demands of a sustainable energy system based on intermittent energy sources require new battery materials. We investigate high ionic conductors, Li$_3$ClO glasses. In the present…

A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this base, at some assumptions, ii) constructing a simple model to estimate geometric…

The first angle-resolved photoemission spectroscopy results from MgB$_2$ single crystals are reported. Close to the $\Gamma$K and $\Gamma$M directions, three distinct dispersions are observed approaching the Fermi energy, as can be assigned…

We perform \textit{ab initio} investigations of the bulk and surface band structures of LaSb and LaBi and resolve the existing disagreements about the topological property of LaSb, considering LaBi as a reference. We examine the bulk band…

The optical conductivity of MgB$_2$ has been determined on a dense polycrystalline sample in the spectral range 6 meV - 4.6 eV using a combination of ellipsometric and normal incidence reflectivity measurements. $\sigma_{1}(\omega)$…

We determine the shape, multiplicity, size, and radial structure of superclusters in the LambdaCDM concordance cosmology from z = 0 to z = 2. Superclusters are defined as clusters of clusters in our large-scale cosmological simulation. We…

Electrical and optical properties of binary inhomogeneous media are currently modelled by a random network of metallic bonds (conductance $\sigma_0$, concentration $p$) and dielectric bonds (conductance $\sigma_1$, concentration $1-p$). The…