Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films.

The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.

Hydrogen Trapping in bcc Iron.

Fundamental understanding of H localization in steel is an important step towards theoretical descriptions of hydrogen embrittlement mechanisms at the atomic level. In this paper, we investigate the interaction between atomic H and defects in ferromagnetic body-centered cubic (bcc) iron using density functional theory (DFT) calculations. Hydrogen trapping profiles in the bulk lattice, at vacancies, dislocations and grain boundaries (GBs) are calculated and used to evaluate the concentrations of H at these defects as a function of temperature. The results on H-trapping at GBs enable further investigating H-enhanced decohesion at GBs in Fe. A hierarchy map of trapping energies associated with the most common crystal lattice defects is presented and the most attractive H-trapping sites are identified.