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Quantum size effects in δ-Pu (110) films

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Abstract.

First-principles full-potential linearized-augmented-plane-wave (FP-LAPW) calculations have been carried out for δ-Pu (110) films up to seven layers. The layers have been studied at the non-spin-polarized-no-spin-orbit coupling (NSP-NSO), non-spin-polarized-spin-orbit coupling (NSP-SO), spin-polarized-no-spin-orbit coupling (SP-NSO), spin-polarized-spin-orbit coupling (SP-SO), antiferromagnetic-no-spin-orbit coupling (AFM-NSO), and antiferromagnetic-spin-orbit-coupling (AFM-SO) levels of theory. The ground state of δ-Pu (110) films is found to be at the AFM-SO level of theory and the surface energy is found to rapidly converge. The semi-infinite surface energy for δ-Pu (110) films is predicted to be 1.41 J/m2, while the magnetic moments show an oscillating behavior, gradually approaching the bulk value of zero with increase in the number of layers. Work functions indicate a strong quantum size effect up to and including seven layers. The work function of the seven-layer δ-Pu (110) film at the ground state is found to be 2.99 eV.

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  1. Physics Department, University of Texas at Arlington, Arlington, Texas, 76019, USA

    H. Gong & A. K. Ray

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Gong, H., Ray, A. Quantum size effects in δ-Pu (110) films. Eur. Phys. J. B 48, 409–416 (2005). https://doi.org/10.1140/epjb/e2005-00410-2

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