https://doi.org/10.1140/epjb/e2010-10299-1
A hybrid DFT description of the (0001) surface of americium-I
Physics Department, University of Texas at Arlington, Arlington, 76019 Texas, USA
Corresponding author: a akr@uta.edu
Received:
12
April
2010
Revised:
9
September
2010
Published online:
12
October
2010
Using a periodic slab model for the (0001) surface of americium-I (Am-I) and the full-potential linear augmented plane wave (FP-LAPW) plus local basis implementation of hybrid density functional theory (HYB-DFT), we show that with a fraction of 0.40 Hartree-Fock (HF) exchange, the non-magnetic nature of the Am-I surface is well described and the electronic properties are in good agreement with recent photoemission spectroscopy data. The work function and surface energy of the non-magnetic semi-infinite surface are predicted to 3.46 eV and 1.03 J/m2, respectively. As a function of slab thickness, the surface properties, namely the surface energy, work function, and slab incremental energy converge after five layers. A five layer slab is thus deemed to be sufficient to very accurately model the adsorption of impurities on the surface and adsorbate-induced changes in the work function. A layer-by-layer examination of the nine-layer non-magnetic slab clearly indicates that the 5f electrons are uniformly localized, that is, the 5f electron localization is independent of the position of the layer.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010