%A LI Gan; LAI Xin-chun; SUN Ying
%T An All-electron FLAPW Study of Geometric and Electronic Structures for *δ*-Pu Monolayer
%0 Journal Article
%D 2005
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20050622
%P 686-689
%V 21
%N 06
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_24565.shtml}
%8 2005-06-15
%X The full potential linear augmented plane wave（FLAPW） method is used to study geometric and electronic structure of *δ*-Pu monolayers corresponding to the (100) and (111) surfaces in the generalized-gradient approximation(GGA). The results show that spin-orbit coupling has a stronger effect on the equilibrium structure and there is a significant compression of monolayer compared to the bulk. It should be possible to grow a thin film of *δ*-Pu on a substrate whose lattice constant is smaller than that of *δ*-Pu. For the surface atoms, due to the reduced nearest neighbors, the contribution to the bonding from 5f electrons is reduced and 5f electrons appear to be more localized with a stronger degree for (100) surface than (111) surface.