Related papers: Electronic structure of clusters (LiBC)_n: n=1, 2,…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…
The symmetry of the Periodic Table makes it possible to predict certain properties of similar elements and compounds using one of them as a template. Magnesium diboride, MgB2, presents a useful template in the search for similar materials.…
Lacunar spinels with a chemical formula of $AM_4X_8$ form a populous family of narrow-gap semiconductors, which offer a fertile ground to explore correlation and quantum phenomena, including transition between Mott and spin-orbit insulator…
We study a new hypothetical form of solid carbon \csc, with a unit cell which is composed of the \cs \ fullerene cluster and an additional single carbon atom arranged in the zincblende structure. Using {\it ab initio} calculations, we show…
LiBC, a semiconducting ternary borocarbide constituted of the lightest elements only, has been synthesized and characterized by x-ray powder diffraction, dielectric spectroscopy, and conductivity measurements. Utilizing an infrared…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
We observed superconductivity ($T_{c}$ $\simeq$2-3 K) in Li$_{x}$RhB$_{y}$ intermetallics wherein $x$ and $y$ vary over a wide compositional range. The crystal structure consists of cubic unit-cell ($a$ $\simeq$ 12.1 \AA ) with…
Electronic and optical properties of silver clusters were calculated using two different \textit{ab initio} approaches: 1) based on all-electron full-potential linearized-augmented plane-wave method and 2) local basis function…
First principles FLMTO-GGA electronic structure calculations of the new medium-$T_C$ superconductor (MTSC) $MgB_2$ and related diborides indicate that superconductivity in these compounds is related to the the existence of $p_{x,y}$-band…
Vibrational and electronic absorption spectra calculated at the (time-dependent) density functional theory level for the bismuth carbide clusters Bi$_{n}$C$_{2n}$$^+$ ($3 \le n \le 9$) indicate significant differences in types of bonding…
This study deals with cubic crystals where the contents of the simple cubic unit cells are close to n$\times$n$\times$n-bcc sublattices ($n$ = 2: diamond- and zinc-blende type, $n$ = 3: $\gamma$-brasses). First-principle results on the…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
In this paper we propose a tight-binding molecular dynamics with parameters fitted to first-principles calculations on the smaller clusters and with an environment correction, to be a powerful technique for studying large transition/noble…
Polycrystalline samples of LiBC compounds, which were predicted as possible candidate for high-Tc superconductivity, have been synthesised by a flux method and investigated by means of electrical resistivity and magnetic susceptibility.…
Electronic band structure of boron-rich low-temperature superconductors UB12-like dodecaboride YB12 and CaB6-like hexaboride YB6 are investigated using the first-principle FLMTO calculations and compared with one for layered YB2 and the new…
Transition-metal atoms with d electrons sometimes form clusters in crystals, which significantly affects the physical properties. Such a cluster formation frequently accompanies a change in the crystal system, leading to the presence of…
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…