the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...

Orbital Kondo effect is treated in a model, where additional to the conduction band there are localized orbitals close to the Fermi energy. If the hopping between the conduction band and the localized heavy orbitals depends on the occupation of the atomic orbitals in the conduction band then orbital Kondo correlation occurs. The noncommutative nature of the coupling required for 1 the Kondo eff...

In this paper we analytically study the effects of the lattice discreteness on the electron band in the SSH model. We propose a modified version of the TLM model which is derived from the SSH model using a continuum approximation. When a soliton is induced in the electron-lattice system, the electron scattering states both at the bottom of the valence band and the top of the conduction band are...

First principles density functional theory calculations are carried out to investigate the scaling trends of band offsets at model silicon/zirconium silicate interfaces. Owing to the d character of zirconium silicate conduction bands, the band gap and band offset are shown to decrease as the zirconium concentration is increased. Since the valence band character of silicates remains unchanged re...

The energies and dispersions of the image states and quantum well electronic states in layers of Xe and Kr on a Ag~111! substrate were determined by angle-resolved two-photon photoemission ~ARTPPE!. For Xe, we measured binding energies of unoccupied electronic states for 1–9 layers and their parallel dispersion out to 4 layers. We measured the binding energies for a monolayer of Kr and dispersi...

Core-level and valence band spectra of In x Ga1-x N films were measured using hard x-ray photoemission spectroscopy (HX-PES). Fine structure, caused by the coupling of the localized Ga 3d and In 4d with N 2s states, was experimentally observed in the films. Because of the large detection depth of HX-PES (∼20 nm), the spectra contain both surface and bulk information due to the surface band bend...

We investigate the physics of a magnetic impurity with spin 1/2 in a correlated metallic host. Describing the band by a Hubbard Hamiltonian, the problem is analyzed using dynamical mean-field theory in combination with Wilson's nonperturbative numerical renormalization group. We present results for the single-particle density of states and the dynamical spin susceptibility at zero temperature. ...