Structure parameters,magnetic moments,tetragonal distortions and magnetic microcosmic mechanisms of single crystal Ni_2MnGa Heusler alloy were studied by the vienna abinitio simulation package(VASP).

• 采用量子力学计算软件包研究了单晶Heusler合金Ni2MnGa的结构参数、磁矩、四方变形以及磁性微观机理,并将计算结果与实验值和其它理论计算值进行了比较。