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中文摘要：
用基于密度泛函理论的第一性原理计算方法研究了Pb（111）超薄膜在GaAs（111）极性衬底表面上的生长过程中所表现的量子尺寸效应.研究了包括Ga截断和As截断的两种情况.研究结果发现薄膜体系的表面能、功函数和晶格驰豫随着Pb（111）超薄膜的厚度变化出现了强烈的双层振荡现象.和自由铅薄膜比较,其转折点的位置和周期的大小随着衬底及极性的不同有所变化,说明衬底电子遗漏可以在调控铅薄膜生长方面具有重要的作用.
英文摘要：
The quantum size effects of Pb ultrathin film on GaAs（111） surface,with As or Ga termination,are studied with the first-principle method.The results show that the surface energy,work function,and interlayer relaxation of Pb films on the polar GaAs（111） substrate oscillate strongly with the thickness of Pb films.This oscillation follows a bilayer pattern interrupted by even-odd crossovers,and the crossovers as well as the separation between them are turned by the substrate through different terminations,showing that the substrates play an important role in properties of Pb films.
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