Simple formula for the surface energy by a shifted-step-potential approximation.
Simple formula for the surface energy by a shifted-step-potential approximation.
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通过平移步长电势近似计算表面能的简单公式。
DOI：
10.1103/physrevb.48.5689
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Onzawa
中科院分区：
文献类型：
--
作者：
Takahashi;Onzawa
采用类果冻自由电子模型，有效单电子势υ eff 近似为阶跃函数，通过平移以满足电荷中性。特征函数可以通过解析形式获得。尽管不自洽，但计算出的电子密度分布与 Lang 和 Kohn 的自洽场 (SCF) jellium 结果非常相似。获得了表面能的简单公式。表面能作为费米能和功函数的函数给出。该公式表明，表面能对费米能敏感，而对功函数不敏感，即表面能近似与费米能的四次方成正比
The jelliumlike free-electron model is used, and the effective one-electron potential υ eff is approximated to be the step-function which is shifted to satisfy the neutrality of the charge. The eigenfunctions can be obtained in analytic form. Although not self-consistent, the calculated distribution of the electron density is very similar to the self-consistent field (SCF) jellium results by Lang and Kohn. A simple formula for the surface energy is obtained. The surface energy is given as a function of the Fermi energy and the work function. The formula suggests that the surface energy is sensitive to the Fermi energy and is not sensitive to the work function, i.e., the surface energy is approximately in proportion to the fourth power of the Fermi energy