相关论文: Electronic structure, vibrational stability, infra…

We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…

Raman measurements in carbon allotropes are generally associated with the exploration of the vibrational modes. Here, we present a theory of the non-resonant inelastic light scattering accompanied by the excitations of intersubband…

We study the electronic states of giant single-shell and the recently discovered nested multi-shell carbon fullerenes within the tight-binding approximation. We use two different approaches, one based on iterations and the other on…

Pure electronic Raman spectra with no phonon structures superimposed to the electronic continuum, are reported, in optimally doped HgBa_{2}CaCu_{2}O_{6+\delta } single crystals (T_{c }=126 K). As a consequence, the spectra in the A_{1g },…

Using electron diffraction on free-standing single-walled carbon nanotubes we have determined the structural indices (n,m) of tubes in the diameter range from 1.4 to 3nm. On the same free-standing tubes we have recorded Raman spectra of the…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

We investigate the geometry, stability, electronic structure and optical properties of C24H12 coronenes encapsulated in a single-wall (19,0) carbon nanotube. By an adequate combination of advanced electronic-structure techniques, involving…

A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within the framework of density-functional theory (DFT),…

A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…

The analysis of the Raman scattering cross section of the radial breathing modes of double-wall carbon nanotubes allowed to determine the optical transitions of the inner tubes. The Raman lines are found to cluster into species with similar…

Mg-IV-N\textsubscript{2} compounds with IV=Si, Ge, Sn are ultra-wide band gap semiconductors with various potential electronic and optoelectronic applications. They share the \textit{Pna}2\textsubscript{1} space group crystal structure.…

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…

The semimetal NbIrTe4 has been proposed to be a Type-II Weyl semimetal with 8 pairs of opposite Chirality Weyl nodes which are very close to the Fermi energy. This topological electronic structure is made possible because of the broken…

We report the existence of broad and weakly asymmetric features in the high-energy (G) Raman modes of freely suspended metallic carbon nanotubes of defined chiral index. A significant variation in peak width (from 12 cm-1 to 110 cm-1) is…

Chalcogenides materials are being considered as some of the most promising systems for energy harvesting and energy conversion. Among them, the orthorhombic family of compounds X2Y3 (with X= Bi, Sb and Y= S, Se) has attracted special…

Hyper-Raman scattering spectra of vitreous B$_2$O$_3$ are reported and compared to Raman scattering results. The main features are indexed in terms of vibrations of structural units. Particular attention is given to the low frequency boson…

We present a procedure for determining independently the lattice structure and the vibrational properties of the same individual nano-object. For the example of an individual single-walled carbon nanotube we demonstrate the determination of…

A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing…

Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…

Electronic Raman scattering measurements have been performed on $HgBa_{2}Ca_{2}Cu_{3}O_{8+\delta} $ single crystals in the superconducting state. Pure electronic Raman spectra with no phonon structures hindering the analysis of the…