The optical properties and electronic structure of aluminium nitride are determined using valence electron energy-loss spectroscopy in a dedicated scanning transmission electron microscope. Quantitative analysis of the experimental valence electron energy-loss spectra to determine the electronic structure encompasses single scattering deconvolution of the valence electron energy-loss spectra to...

single-valence electron atoms are an important class of atoms. their oscillator strengths are their important properties. knowing the oscillator strengths one can easity calculate the transition probabilities of the spectral lines and hence the lifetimes of energy levels of most atoms. the oscillator strengths of the spectral lines of most atoms are not knoen with sufficient accuracy due to the...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

in order to investigate the role of multi-wall carbon nanotubes (mwcnts) on fracture mechanism of epoxy nanocomposites, a series of tensile standard specimens reinforced with different carbon nanotube contents (0, 0.3, 0.6 and 1 wt%) were produced. the fracture surfaces of the produced nanocomposites were evaluated using scanning electron microscope (sem). the results show that the surface frac...

Most late transition metal (LTM) monoxides crystallize in other than a rock salt structure, which is so common in the earlier transition metal monoxides. Here we present theoretical evidence based on density functional theory that an electron-phonon coupling involving a single soft mode in the cubic cell is responsible for the onset of the experimentally observed structures of the late transiti...

2D materials have raised a lot of interest in the last decades, due to their novel and diverse properties, particularly for energy technology applications where such as molybdenum disulfide are known outstanding catalytic ability. While intensive research is devoted transition metal dichalcogenide (TMDCs) semiconductor characterization, comprehensive understanding metal/semiconductor heterojunc...

The origin of the charge density wave (CDW) in transition metal dichalcogenides has been hotly debated, and no conclusive agreement reached. Here, we propose an ab initio framework for accurate description both Fermi surface nesting electron-phonon coupling (EPC) systematically investigate their roles formation CDW. Using monolayer $1H\text{\ensuremath{-}}{\mathrm{NbSe}}_{2}$ $1T\text{\ensurema...