Related papers: First-principles study on atomic configuration of …
Metal - organic nanocomposite thin films represent a versatile class of materials whose properties can be effectively tuned through external stimuli. In this study, Ag+C60 and Au+C60 nanocomposite thin films were briefly investigated to…
Background: The influence of halo structure of $^6$He, $^8$B, $^{11}$Be and $^{11}$Li nuclei in several mechanisms such as direct reactions and fusion is already established, although not completely understood. The influence of the $^{10}$C…
In this communication, we report a theoretical attempt to understand the involvement of electronic structure in determination of optical and thermal properties of C$_{17}$Ge germagraphene, a buckled two dimensional material. The structure…
Quantum confined Au nanoclusters exhibit molecule-like properties, including atomic precision and discrete energy levels. The electrical conductivity of Au nanocluster films can vary by several orders of magnitude, and is determined by the…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
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,…
We calculate the properties of the 4$d$ ferromagnet SrRuO$_3$ in bulk and thin film form with the aim of understanding the experimentally observed metal to insulator transition at reduced thickness. Although the spatial extent of the 4$d$…
The carbon monolayer band structure calculated in the approximation of weakly interacting {\pi} electrons corresponds to massless electron excitations known as Dirac fermions not previously observed in any other material. However, if strong…
The successful preparation of superconducting alkali fulleride (A$_x$C$_{60}$, A = K, Rb, Cs) films using state-of-the-art molecular beam epitaxy overcomes the disadvantages of the air-sensitivity and phase separation in bulk A$_x$C$_{60}$,…
Quasicrystals are assumed to be electronically stabilized by a Hume-Rothery type mechanism. This explains most of the peculiar properties of quasicrystals. The stabilization is investigated by electronic transport properties, as they depend…
As an organic semiconductor and a prototypical acceptor molecule in organic photovoltaics, C$_{60}$ has broad relevance to the world of organic thin film electronics. Although highly uniform C$_{60}$ thin films are necessary to conduct…
Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals are distinguished by band crossings that extend along…
There has been a long-standing debate about the mechanism of the unusual superconductivity in alkali-intercalated fulleride superconductors. In this work, using high-resolution angle-resolved photoemission spectroscopy, we systematically…
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…
Electronic properties of the metallic pyrochlore oxide Cd2Re2O7 are studied by means of electrical resistivity and Hall measurements. Semimetallic band structures are revealed as expected from band structure calculations. It is found that…
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…
The addition of filler particles to polymer electrolytes is known to increment their ionic conductivity (IC). A detailed understanding of how the interactions between the constituent materials are responsible for the enhancement, remains to…
Antimony (Sb), an element with strong spin-orbit coupling, is predicted to undergo a topological phase transition from a topological semimetal to a topological insulator as its dimensionality approaches the two-dimensional limit, driven by…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
Electronic structure calculations using quantum Monte Carlo (QMC) methods conclusively show that pure CaB$_6$ is a narrow-gap semiconductor with an $X$-point gap $\sim 1.3$ eV. This should put to rest controversies as to whether the…