Abstract
Density functional theory (DFT), with quarter of DFT exchange replaced by Fock exchange for the 5f electrons, is used to calculate bulk and (112¯0) surface properties of β-Pu2O3. Lowest energy bulk structure is an anti-ferromagnetic (AFM) insulator, optimized lattice parameters agreeing well with experiment. The surface is also an AFM insulator with a predicted work function, surface energy, and a band gap of 2.52eV, 1.58J/m2, and 0.7eV, respectively, with surface properties converging at five atomic layers. The 5f electron states localization is pronounced at the top layer while bulk-like behavior is exhibited at and below the subsurface layer.
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