Electrons around a vacancy in simple metals
Electrons around a vacancy in simple metals
复制标题
简单金属中空位周围的电子
DOI：
10.1088/0305-4608/7/1/002
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发表时间：
1977
期刊：
影响因子：
--
通讯作者：
G. Mori
中科院分区：
文献类型：
--
作者：
G. Mori
通过求解整个间隙区域的Thomas-Fermi方程，计算了简单金属（Na和Al）中空位周围的电子密度分布。边界条件的建立和这种计算的基本思想是基于Ratti和Ziman（1974）的工作，他们研究了合金中的电荷转移问题。伪势用于消除核心问题，为了简化计算，假设每个原子单元和空位单元内的电子密度具有球对称性。然而，初步的计算是足够可靠的，可以从不同于凝胶模型的角度给出一些半定量的结论。
Electron density distributions around a vacancy in simple metals (Na and Al) are calculated by solving the Thomas-Fermi equations throughout the interstitial region. The establishment of the boundary conditions and the basic ideas for such calculations are based on the work of Ratti and Ziman (1974) who have studied the problem of charge transfer in an alloy. A pseudopotential is used to eliminate the core problem and in order to simplify the calculations it is assumed that the electron density within each atomic cell as well as within a vacancy cell has a spherical symmetry. Nevertheless the preliminary calculations are reliable enough to give some semi-quantitative conclusions from a viewpoint differing from that of the jellium model.