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

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,