摘要
本文提出了一种适应于jellium-slab模型的薄膜LAPW基函数的多能量参数函数与微分并用的描述方法,通过计算具有三层slab的Cs/W吸附系统,对这种方法的稳定性、精确性作了检验并进行了分析和讨论,总结了各真空基函数在总波函数中的权重的规律,即只有K_(mn)~2较小的几个真空基函数对总波函数的贡献才是主导的,这对LAPW方法的研宄有一定的参考意义。
A method with a set of improved basis functions in vaouum-jellium region for Film-LAPW, method suited to jellium/slab model is proposed. The calculations for examination of this method, with three layers of W slab to simulate the W(100) surface covered with Cs overlayer is made. The results are more stabilized and accurate, and are much closer to experiments. The contribution weights of each vaccum basis function to the wave function is analysed.
出处
《计算物理》
CSCD
北大核心
1989年第2期139-148,共10页
Chinese Journal of Computational Physics
