A hybrid DFT description of the (0001) surface of americium-I

作者：Atta Fynn R^*; Ray A K

来源：European Physical Journal B, 2010, 78(1): 13-22.

DOI：10.1140/epjb/e2010-10299-1

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/m(2), 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.

• 出版日期2010-11