Comparing the luminescence properties of nanosized and macroscopic LaPO4:Ce,Tb powders are performed in wide spectral range using synchrotron radiation. In the present study, LaPO4:Ce,Tb nanopowder was produced by means of a microwave-induced synthesis in ionic liquids, whereas the bulk sample...

We present a conceptual and computational framework for chemically ordered Pb(Mg 1/3 Nb 2/3 O 3) (PMN) type supercells violating disorder of the host lattice. The effective Hamiltonian is specified by invariance under permutations of supercells and by the dipole-dipole interaction supporting both...

Energy band dispersion calculations have been performed for Ag2CdI4 superionic within a framework of local density approximation (Perdew–Zunger parameterization) exploiting the first-principles CASTEP computer code. The ab-initio electronic structure simulations were performed for both (I4̅ and...

We present a short survey of the optical properties of primary radiation-induced point defects in alkali halides, simple oxides and some ABO3 perovskites. We discuss in details the optical properties of single electron F and F+ centers in rock-salt (f.c.c.) alkali halides and oxides and show that...

We report the synthesis of Co-doped CdS nanoclusters (Cd1−xCoxS) for different doping concentrations (x = 0.10, 0.20 and 0.30) and characterization of their structural, optical, and magnetic properties. The structural properties studied by X-ray diffraction revealed hexagonal-greenockite...

Abstract The influence of temperature on the far-infrared (FIR) spectrum of polycrystalline Ag2CdI4 has been investigated by Fourier Transform Infrared (FTIR) spectroscopy measurements. The FIR phonon spectrum has also been calculated by means of quantum mechanical density functional theory...

The comparative far-infrared spectroscopy studies of Rb0.8Cs0.2Cl and Rb0.8Cs0.2Cl containing CsPbCl3 nanocrystals between 170 and 320 K are reported. The effect of cesium lead chloride nanocrystals on the phonon modes of the host matrix, particularly manifested in different temperature behavior...

Abstract. Two silver ion conducting solid electrolytes, Ag2HgI4 and Ag2CdI4, representing a wide class of AgI-based halogenide superionics have been the subjects of study by means of electrical impedance spectroscopy, SEM, porosity measurements and fractal dimension analysis. Even though both...

Abstract. For theoretical simulation on AlN nanotubes (NTs) of different chiralities (armchair-and zigzag-type) and uniform diameters, we have considered their single-walled (SW) 1D periodic models. For this aim, we have performed ab initio DFT calculations on AlN SW NTs using formalism of the...

Abstract. The processes of charge transport in the conducting polymer electrochromic films have been studied by means of spectral-electrochemical method, impedance spectroscopy and cyclic voltametry measurements. It has been shown that charge transport during the coloration-bleaching processes is...

Abstract. The influence of overstoichiometric Cdi atoms on the optical properties of cadmium iodide layered crystals has been investigated. The results of optical absorption, luminescence, and luminescence excitation studies of CdI2 crystals with controlled deviation from stoichiometric...

We analyse the influence of uncharged N vacancies (neutral F centres), created either under conditions of AlN nanotube growth or by its soft irradiation, on the atomic and electronic structure. Periodic one-dimensional (1D) density functional theory (DFT) calculations on models of defective...

An influence of (Cdi)n metallic clusters on the optical absorption and phonon spectra of CdI2 crystals was studied. Metallic clusters of spherical shape were formed during the growth of non-stoichiometric crystals. Radii of clusters are in range from 10 to 500 nm according to scanning electron...

The paper reports comparative studies on synthesized aluminium nitride nanotubes, nanoparticles and commercially available micron-sized AlN powder using different spectroscopic techniques: cathodoluminescence measurements (CL), X-ray absorption near edge spectroscopy (XANES) and Fourier-transform...

Abstract. Four models of single-walled AlN nanotubes (NTs), which possess (i) two different chiralities (armchair or zigzag type) and (ii) two different uniform diameters for both types of NTs (1 or 6 nm) have been constructed, in order to analyse the dependence of their properties on both...

We investigated different AlN nano-systems using spectroscopic methods. Experiments were performed at the Synchrotron Radiation Facility of the Laboratori Nazionali di Frascati using both XANES (x-ray absorption near edge spectroscopy) and FTIR (Fourier transform infrared spectroscopy) techniques...

The dynamics of interacting F centers resulting in F aggregates and nanocavities is modeled in thermochemically reduced MgO single crystals. We have recently shown that thermal annealing of thermochemically reduced MgO with an exceptionally high F-center concentration (6×1018 cm-3) induces a...

Optical absorption measurements were used to monitor the thermal annihilation of oxygen vacancies (F-centers) in thermochemically reduced MgO crystals. The annihilation characteristics were sample-dependent and varied strongly with the F-center concentration. Different mechanisms for the...

The atomic and electronic structure of H- ions substituting for O2- ions in regular sites in MgO crystals are calculated using an ab initio Hartree-Fock (HF) cluster approach and its semiempirical version, intermediate neglect of the differential overlap. The theoretical optical absorption energy...

Abstract. A simple relation for the destruction temperatures Td of the HA centres (H centres trapped by an impurity cation) as a function of the difference in the radii for a host cation and impurity in alkali halide crystals is presented and theoretically justified. This relation allows to...

Results of quantum chemical computer simulations of close Frenkel defects in corundum crystals are presented and discussed. The conclusion is drawn that the energy barrier for a back recombination up to fourth nearest neighbours is less than 0.3 eV, i.e. such pairs should be unstable at...

We present a survey of recent theoretical studies of radiation-induced point defects in simple oxides with emphasis on highly ionic MgO, partly-covalent corundum (Al2O3) and ferroelectric KNbO3. The atomic and electronic structure of the electronic (F+ and F centers) and hole centers, as well as...

Metastable impact electron spectroscopy (MIES) and UPS (HeI) in combination withab initio calculations (CRYSTAL-code) were applied to study surface and bulk defects in LiF and CaF2. The investigated stoichiometric, defective and doped surfaces are LiF, LiF doped with Mg, and CaF2. The...

Semi-empirical quantum chemical simulations of 125-atom clusters have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals — F+ and F centers (one and two electrons trapped by an O vacancy). The calculated absorption and...

Semiempirical quantum chemical simulations have been undertaken to obtain the self-consistent atomic and electronic structure of the two basic electron defects in MgO crystals: F+ and F centres (one and two electrons trapped by an O vacancy, Va. The calculated absorption and luminescence energies...