用第一性原理研究Co_2Ti_(1-x)M_xAl(x=0,1/4;M=C,Zr)晶体的电子结构

Study on Electronic Structure of Co_2Ti_(1-x)M_xAl(x=0,1/4;M=C,Zr) Crystals with the First-principle

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 study on the electronic structures of Co2Til-xMxA1（x=0,1/4;M=C,Zr） crystals is performed by full potential linearized augmented plane wave（FLAPW） method and the generalized gradient approximation. A comparative study of M（ M = C ,Zr） substituting Ti（1/2,1/2,1/2） site in A1Co2 Ti crystal is carried out in order to understand the effect of doped chemicals on the crystal structure. The effects of doped chemical M （M = C ,Zr） on lattice parameters, bulk modulus, chemical bondings are also investigated.