Self-consistent Al (111) film calculations
Self-consistent Al (111) film calculations
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自洽 Al(111) 薄膜计算
DOI：
10.1103/physrevb.22.5768
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发表时间：
1980
影响因子：
3.7
通讯作者：
L. Kleinman
中科院分区：
文献类型：
--
作者：
K. Mednick;L. Kleinman
我们采用Kohn-Sham交换和两种不同形式的关联势对六层Al（111）薄膜进行了自洽的线性组合高斯轨道计算。使用Wigner相关势，我们得到的功函数为4.275 eV，这是第一个Al计算与实验值4.26 eV的协议。将六层势拉伸到18层，我们计算了能带，发现了几个表面态，其中两个在以前的计算中没有出现。
We have performed self-consistent linear-combination-of-Gaussian-orbitals calculations for six-layer Al (111) films using the Kohn-Sham exchange and two different forms for the correlation potential. Using the Wigner correlation potential, we obtain a work function of 4.275 eV; this is the first Al calculation in agreement with the experimental value of 4.26 eV. Stretching the six-layer potential to 18 layers, we calculate the energy bands and find several surface states, two of which have not appeared in previous calculations.