The passivation of thin Bi(1 1 1) films with hydrogen and oxide capping layers is investigated from first principles. Considering termination-related changes the crystal structure, we show how bands density states are affected. In context much discussed semimetal-to-semiconductor transition band topology bulk material, consider effects confinement in whole Brillouin zone go beyond standard func...

Biological Electronic, Optical Properties, and Vibrational Analysis of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide are studied by using a combination of DFT/B3LYP method and 6-311G (d, p) basis set. Optimized parameters of the title molecule are well-matched with the experiments. The NLO properties of 1-benzyl-4-formyl-1H-pyrrole 3carboxamide have been examined with the help of Polarizability...

In this paper, we study the electronic properties of a concentric triple quantum ring using exact diagonalization technique. The energy spectra and magnetization for a single electron and two electrons, in the presence of an applied magnetic field, are calculated and discussed. It is shown that, for two-interacting electrons, the period of Aharonov-Bohm oscillations decreases to the half of tha...