【摘要】 本文发展了具有近程序的N元无序材料理论,以原子间的关联函数描写从偏析到形成N元化合物之间的各种无序组态。以此为基础,采用以Bethe晶格为边界条件的原子集团格林函数理论,在紧束缚近似下,提出了计算N元无序材料的电子态密度方法。作为例子,计算了不同配比和不同无序组态下的三元无序材料A_xB_yC_z(x+y+z=1)的电子态密度,计算结果十分敏感地依赖于原子间关联的程度。更多还原

【Abstract】 A theory for studying the properties of N-component disorder materials is developed. It takes into account the short-range correlation effect of nearest-neighbor atoms and includes various disorder arrangements of atoms from segregation to forming N-component compound within the same framework. The method to calculate the density of electronic states of disorder materials using extended Cluster-Bethe-Lattice Green function with a tight-binding Hamiltonian is present in detail. As an application, we calculated the densities of states of ternary disorder alloys A_xB_yC_z(x + y + z) =1 under various concentrations and different correlation parameters. The results show strikingly the effects of correlation among the atoms and of disorder on the densities of states,更多还原