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中文摘要：
运用基于密度泛函理论的第一性原理，对Hg2CuTi型Mn2NiGa分别在奥氏体态和马氏体态下的晶体结构、磁性、电子结构以及HgzCuTi型Mn2NiGa的压力响应、四方变形等进行了计算．计算结果表明：i）在奥氏体态和马氏体态下，Mn原子均是Mn2NiGa总磁矩的主要贡献者，但Mn（A）、Mn（B）原子磁矩的值不等且呈反平行耦合，因而MnzNiGa合金均表现为亚铁磁结构；ii）在奥氏体态和马氏体态下，Mn（A）-d、Mn（B）-d的投影态密度在费米面附近交叠都很少，说明Mn（A）、Mn（B）原子之间的d—d直接交换作用均很弱，而此时Mn的原子内交换作用很强．这是Mn2NiGa在奥氏体态和马氏体态下均呈现亚铁磁结构的成因；iii）理论计算出在四方变形中，在e／a约为1．27处出现一个稳定的马氏体相，这与实验结果相符．
英文摘要：
The crystal structure,magnetism and electronic structure of Hg2CuTi-type Mn2NiGa in both austenite and martensite and the response to pressure,tetragonal distortions of Hg2CuTi-type Mn2 NiGa were calculated by a first-principles method based on the density functional theory. The calculations show. Din austenite and martensite, the contribution of the spin magnetic moments of Mn atom to the total moments is largest for Mn2 NiGa,Mn2NiGa alloys show ferrimagnetism due to the antiparallel but unbalanced magnetic moments of Mn（A） atom and Mn（B） atom. ii）In austenite and martensite,the direct d--d exchange interactions between Mn（A） atom and Mn（B） atom are weak because of small overlap of d-projected DOS of Mn（A） atom and Mn（B） atom nearby the Fermi level,but the intra-atomic interactions in Mn atom are strong. This is the reason that the Mn2NiGa alloys show ferrimagnetism, iii）The calculations show that there is a stable martensitic phase in tetragonal distortions at c/a≈1. 27,it is in accord with the experimental result.
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