Quantum size effects in δ-Pu (110) films
Physics Department, University of Texas at Arlington, Arlington, Texas 76019, USA
Corresponding author: a firstname.lastname@example.org
Published online: 23 December 2005
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 -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.
PACS: 71.15.-m – Methods of electronic structure calculations / 71.27+a – Strongly correlated electron systems; heavy fermions / 73.20.At – Surface states, band structure, electron density of states / 75.50.Ee – Antiferromagnetics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005