ELECTRONIC-STRUCTURE OF THE (111) AND (100) SURFACES OF DELTA-PU

An all-electron self-consistent surface-electronic-structure calculations of an actinide system has been performed using the film-linearized muffin-tin-orbital method. The calculations have been performed using both (100)- and (111)-oriented five-layer plutonium slab geometries. Our calculated work functions for the system are 3.68 and 4.14 eV for the (100) and (111) surfaces, respectively, with the 6p electrons treated as core states. The calculations include the spin-orbit coupling, and the calculated work functions are in good agreement with experimental values of 3.4-3.9 eV for uranium. The narrow bandwidth of the 5f electrons and the position relative to the s and d bands relate to the intermediate delocalization of the 5f electrons and the existence of hybridization with the s and d electrons.