中文摘要：

在 Ti_3SiC_2 的电子结构，化学键和性质之中的关系并且做 Al 被密度功能和分离变化(DFT-DVM ) 学习方法。当 Alelement 被增加进 Ti_3 SiC_2 时，有离子键的更少差别，它不起主要作用到流入性质。在增加艾尔，艾尔的共价键和近的 Tibecomes 以后有点更弱，但是艾尔的共价键和在一样的层的 Si 在增加前显然是比 Si 和 Si 的强壮的。在 Ti_3 SiC_2 的准备，因此增加艾尔的合适的数量能支持 Ti_3 SiC_2 的形成。州的表演 tliatthere 的密度是在两 Ti_3 SiC_2 和增加的艾尔元素的一个混合售票员人物。Ti_3 SiC_2 与形成一个半导体的更多的趋势。在增加艾尔以后的费密杆附近的状态的全部的密度在增加前比那大，因此电导率可以在 addingAl 以后增加。

英文摘要：

The relation among electronic structure, chemical bond and property of Ti3SiC2 and Al-doped was studied by density function and discrete variation （ DFT- DVM） method. When Al element is added into Ti3 SiC2 , there is a less difference of ionic bond, which does not play a leading role to influent the properties. After adding Al, the covalent bond of Al and the near Ti becomes somewhat weaker, but the covalent bond of Al and the Si in the same layer is obviously stronger than that of Si and Si before adding. Therefore, in preparation of Ti3 SiC2 , adding a proper quantity of Al can promote the formation of Ti3 SiC2 . The density of stnte shows that there is a mixed conductor character in both of Ti3 SiC2 and adding Al element. Ti3 SiC2 is with more tendencies to form a semiconductor. The total density of state near Fermi lever after adding Al is larger than that before adding, so the electric conductivity may increase after adding Al.