中文摘要：

利用第一性原理研究了微锗掺杂直拉单晶硅中的锗和微缺陷的相互作用,其中微缺陷用一个空位、两个空位和三个空位模拟.CASTEP计算了锗与一个空位、两个空位和三个空位相互作用的情况,通过分析三种情况下锗与空位（或空位组中心）的间距及空位面积（或体积）的大小,分别给出了三种情况下最稳定的锗-空位复合体结构模型.计算表明在微锗掺杂硅单晶中由于锗的引入,空位容易团聚在锗原子附近,形成锗-空位复合体.

英文摘要：

The first-principls theory is used to study the interaction between the Ge atom and the vacancies in Ge-doped czochralski silicon. The CASTEP calculation shows the stable structural model of Ge atom and one vacancy,two vacancies and three vacancies through the distance between the Ge atom and vacancy（or the vacancy centers） and the size of the area（or volume）.The calculation shows that the Ge atom introduced into the GCZ Si crystal tends to accumulate with the vacancy and then seeds for the Ge-vacancy complexes.