Paper detail

DFT calculations of point defects on UN(001) surface

The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with a full geometry, electronic and spin density optimization. The electronic charge density re-distribution, density of states, magnetic moments of atoms as well as local atomic displacements around defects are carefully analyzed. It is predicted that the vacancies are formed easier on the surface whereas the sub-surface layer does not differ signifincantly from the central one in the slab.