物理化学学报 >> 2005, Vol. 21 >> Issue (06): 686-689.doi: 10.3866/PKU.WHXB20050622

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FLAPW方法研究δ-钚单层表面几何和电子结构

李赣; 赖新春; 孙颖   

  1. 中国工程物理研究院表面物理与化学国家重点实验室， 绵阳 621907
  • 收稿日期:2004-10-18 修回日期:2005-03-22 发布日期:2005-06-15
  • 通讯作者: 李赣 E-mail:2002ligan@sina.com

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

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摘要： 采用全势线性缀加平面波（FLAPW）方法， 在广义梯度近似（GGA）下研究了单层δ-钚（100）和（111）面的几何和电子结构. 结果表明，自旋-轨道耦合对平衡几何结构的影响强于自旋极化，与体相相比，表面晶格常数显著收缩，实验上可选择晶格常数相对较小的物质作为δ-钚薄膜的沉积基体. 表面原子由于近邻原子数目的减少，5f电子波函数重叠几率的降低，更多地表现出局域化特征，（100）面5f电子的局域化程度强于（111）面.

关键词: 全势线性缀加平面波, 单层δ-钚表面, 局域化

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