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Citation: LI Gan, LAI Xin-chun, SUN Ying. An All-electron FLAPW Study of Geometric and Electronic Structures for δ-Pu Monolayer[J]. Acta Physico-Chimica Sinica, ;2005, 21(06): 686-689. doi: 10.3866/PKU.WHXB20050622 shu

An All-electron FLAPW Study of Geometric and Electronic Structures for δ-Pu Monolayer

1.
National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907

Received Date: 18 October 2004
Available Online: 15 June 2005

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.
- FLAPW;δ-Pu monolayer;Localization
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