Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (06): 686-689.doi: 10.3866/PKU.WHXB20050622

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

LI Gan; LAI Xin-chun; SUN Ying   

  1. National Key Laboratory for Surface Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621907
  • Received:2004-10-18 Revised:2005-03-22 Published:2005-06-15
  • Contact: LI Gan E-mail:2002ligan@sina.com

Abstract: 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.

Key words: FLAPW, δ-Pu monolayer, Localization