The growth mode and electronic structure of the vapor-deposited Ag overlayer on the ${\rm ZnO}(10\overline{1}0)$ surface is investigated by angle-resolved photoemission spectroscopy utilizing synchrotron radiation. The coverage dependent measurements of the two-dimensional band structure by the...

The electronic structure of AgCd2GaS4 crystal has been studied with X-ray photoelectron spectroscopy (XPS). Chemical bonding effects have been observed by comparative analysis of binding energies of element core levels and crystal structure of AgCd2GaS4 and several ternary sulfides. It has been...

Oxygen adsorption on the surface of polycrystalline palladium has been studied by the photoelectron spectroscopy method in a wide range of oxygen exposure and temperatures, starting with the earliest stages of adsorption to the formation of the surface compound of PdO-type. Based on the analysis...

Possibility of cubic structures in small manganese (Mn) clusters has been studied using the linear combination of Gaussian orbitals (LCGO) method. Local spin density approximation is adopted for the exchange correlation potential. Both high-spin and low-spin states are found for Mn13 and Mn19...

A systematic study of unrelaxed and relaxed surface characters on the TiO2 (101) surface has been carried out by first-principles calculations using plane-wave pseudopotential method. We find that O2c atoms have an inward relaxation of 0.012 Å and Ti5c atoms have an outward relaxation of 0.155...

We have studied the effect of hydrogen on the cohesion of two types of dislocation in bcc iron at an atomistic level, using the atom superposition and electron delocalization molecular orbital (ASED-MO) method. The most stable positions for one hydrogen at each dislocation core were determined....

The co-adsorption of carbon monoxide and benzene on Co(0001) has been studied using density functional calculations. We used the ordered $(\sqrt 7 \times \sqrt 7\/)\ R19^{\circ}$ surface unit cell. A comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The...

Ab initio magneto-optical (MO) calculations were carried out for three groups of the 3d- and 4f-atom-based ferromagnetic compounds. The results obtained show a good agreement with the experimental spectra of the MO Kerr and Faraday effects. To study the mechanism of the MO spectra formation,...

To optimise the choice of the compounds for a selected application, a better understanding of the role of each alloy constituent on the electronic properties of the material is crucial. In this work, we study experimentally the electronic properties of nanocrystalline and polycrystalline...

In this work, we study an inhomogeneous material, porous silicon (PS), using a supercell model and an s p3 s∗ tight-binding Hamiltonian. The interband non-vertical transitions are studied in two schemes, which consider different contributions within the intra-atomic approximation. The...