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

An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of…

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…

The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…

In conventional electrides, excess electrons are localized in crystal voids to serve as anions. Most of these electrides are metallic and the metal cations are primarily from the s-block, d-block, or rare-earth elements. Here, we report a…

Energy band structures are calculated for the new superconductor MgB$_2$ and the related compounds by using the LDA and an FLAPW method. It is found that the strong three dimensional network in low-lying $\pi$ bands brings about two…

We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…

Quasi-two-dimensional molecular conductor $\lambda$-(BETS)$_2$GaCl$_4$ shows superconductivity (SC) below 5.5K, neighboring the dimer-type Mott insulating phase. To elucidate the origin of SC and its gap function, we carry out…

The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a…

Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…

The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and…

We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…

The electronic structure of the high-Tc cuprates is studied in terms of "large-U" and "small-U" orbitals. A striped structure and three types of quasiparticles are obtained, polaron-like "stripons" carrying charge, "svivons" carrying spin,…

The Berry curvature (BC) - a quantity encoding the geometric properties of the electronic wavefunctions in a solid - is at the heart of different Hall-like transport phenomena, including the anomalous Hall and the non-linear Hall and Nernst…

We theoretically investigate the size-, shape-, and composition-dependent polarizabilities of the SimCn (m, n = 1 - 4) clusters by using the density functional based coupled perturbed Hartree-Fock method. The size-dependence of the…

We have located the global minimum for all lead clusters with up to 160 atoms using a glue potential to model the interatomic interactions. The lowest-energy structures are not face-centred cubic as suggested previously. Rather, for N<40…

Electronic structure of recently discovered isotypic ternary borides Li$_2$Pd$_3$B and Li$_2$Pt$_3$B, with noncentrosymmetric crystal structures, is studied with a view to understanding their superconducting properties. Estimates of the…

Charged clusters in liquid helium in an external electric field form a two-dimensional system below the helium surface. This 2D system undergoes a phase transition from a liquid to a Wigner crystal at rather high temperatures. Contrary to…

The electronic structure of (group-III) metal-monochalcogenide monolayers exhibits many unusual features. Some, such as the unusually distorted upper valence band dispersion we describe as a 'caldera', are primarily the result of purely…

Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…