Bulk and surface properties of β-Pu2O3: A theoretical study using DFT with exact exchange for correlated electrons

Density functional theory (DFT), with quarter of DFT exchange replaced by Fock exchange for the 5f electrons, is used to calculate bulk and ( 1 1 2 ¯ 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 2.52 eV, 1.58 J/m2, and 0.7 eV, 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.