PuO$_{\mathrm{2}}$ (111) surface study of electronic and magnetic properties using hybrid density functional theory

PuO$_{\mathrm{2}}$ (111) surface have been investigated using an all-electron hybrid density functional theory. The periodic slab models of the surface, from one to six molecular layers, were examined to find surface properties and slab size effects. Both ferromagnetic (FM) and anti-ferromagnetic (AFM) configurations were considered with and without spin-orbit coupling for the 1x1 slab. The effect of periodicity was explored between AFM configured 1\texttimes 1 and 2\texttimes 2 super cell. Results based on surface energies, work function, band gaps and density of states will be presented. It will be shown that except for the top layer, the surface in general retains the Mott-insulator property.