用广义梯度近似密度泛函和全势能线性缀加平面波方法研究了晶体Co2Ti1-xMxA l(x=0,1/4;M=C,Zr)的电子结构.为了更好的了解杂质元素对晶体A lCo2Ti结构的影响,对杂质元素M(M=C,Zr)替代晶体A lCo2Ti中的Ti(1/2,1/2,1/2)位进行了对比研究.同时,对杂质元素M(M=C,Zr)对晶体A lCo2Ti的晶格常数、体弹模量和原子之间的化学键产生的作用进行了探讨. The electronic structure of the crystal Co2Ti1-xMxAl (x = 0,1 / 4; M = C, Zr) has been studied by using the generalized gradient approximation density functional theory and the full potential linearly coupled with the plane wave method.In order to better understand the effect of impurity elements on the crystal A lCo2Ti structure, the comparison of Ti (1/2, 1/2, 1/2) in AlCl 2 Ti with the substitution of M (M = C, Zr) M = C, Zr) on the crystal lattice constants, body elastic modulus and chemical bond between atoms of AlCo2Ti were discussed.