使用基于混合基表示的第一原理赝势法 ,研究了过渡金属铝化合物NiAl的电子与几何结构 .给出了其结构 -能量相图、能带结构、电子态密度以及电荷密度分布等 .所得的晶体结构、晶格常数、体弹性模量、电子结构等都与其他计算方法的结果以及实验值符合良好 . The first principles of pseudo-potential method based on mixed-matrix representation were used to study the electronic and geometric structure of the transition metal aluminum compound NiAl. The structure-energy phase diagram, band structure, electronic density of states and charge density distribution were given. The crystal structure, lattice constant, bulk modulus, electronic structure and so on are in good agreement with the results of other calculation methods and experimental values.