First principles calculations of oxygen adsorption on the UN (001) surface

Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain considerable amount of oxygen impurities affecting fuel properties. The basic properties of O atoms adsorbed on the UN(001) surface are simulated here combining the two first principles calculation methods based on the plane wave basis set and that of the localized atomic orbitals.Comment: 9 page

Synchrotron-based far-infrared spectroscopy of nickel tungstate

Monoclinic antiferromagnetic NiW ₄ was studied by far-infrared (30–600 cm−¹) absorption spectroscopy in the temperature range of 5–300 K using the synchrotron radiation from SOLEIL source. Two isomorphous CoWO₄ and ZnWO₄ tungstates were investigated for comparison. The phonon contributions in the far-infrared range of tungstates were interpreted using the first-principles spin-polarized linear combination of atomic orbital calculations. No contributions from magnetic excitations were found in NiWO₄ and CoWO₄ below their Neel temperatures down to 5 K

Quantum Chemistry of Solids

xiv;ill.;557hal.;27c

First-principles study of bulk and surface oxygen vacancies in SrTiO 3 crystal

61.72.jd Vacancies, 71.15.Ap Basis sets and related methodology, 61.72.jn Color centers,