A first-principles study of PuN (0 0 1) surface properties.

The properties of PuN (0 0 1) surface have been investigated using all-electron full-potential linearized augmented plane wave plus local orbitals basis (FP-LAPW+lo) method at both scalar- and fully- relativistic levels, with and without spin-polarization. The ground state of PuN (0 0 1) surface is found to be ferromagnetic with spin–orbit coupling (FM + SO). At the ground state, the semi-infinite surface energy and average work function for PuN (0 0 1) surface are predicted to be 1.12 J/m 2 and 2.62 eV, respectively. At three layers of formula units and beyond, the PuN (0 0 1) surface properties including total energies per N -formula unit, surface energy, work function and magnetic moment converge, indicating that a 3-layer slab can be used to model PuN (0 0 1) surface to a good approximation. The localization of the 5 f electron states is pronounced at the top surface layer while bulk-like behavior is exhibited at the second and deeper layers. [ABSTRACT FROM AUTHOR]