A Full-Potential-Linearized-Augmented-Plane-Wave Electronic Structure Study of delta-Plutonium and the (001) Surface

摘要

The electronic and geometric properties of bulk fcc delta-plutonium and thequantum size effects in the surface energies and the work functions of the(001) ultra thin films (UTF) up to 7 layers have been investigated withperiodic density functional theory calculations within the full-potentiallinearized augmented-plane wave (FP-LAPW) approach as implemented in the WIEN2kpackage. Our calculated equilibrium atomic volume of 178.3 a.u.^3 and bulkmodulus of 24.9 GPa at the fully relativistic level of theory, i.e.spin-polarization and spin-orbit coupling included, are in good agreement withthe experimental values of 168.2 a.u.^3 and 25 GPa (593 K), respectively. Thecalculated equilibrium lattice constants at different levels of approximationare used in the surface properties calculations for the thin films. The surfaceenergy is found to be rapidly converged with the semi-infinite surface energypredicted to be 0.692eV at the fully-relativistic level.