The responses of electronic structure and magnetism to pressure and tetragonal distortion in the Hg2CuTi-type Mn2NiGe alloy

By the first-principles method based on the density functional theory, we investigate the responses of electronic structure and magnetism to pressure and tetragonal distortion in the Hg2CuTi-type Mn2NiGe alloy. The results show that: i) With increasing the impressed pressure, the hybridization degree will be enhanced due to the reduction of the Ni-Mn interatomic distance, which leads to the moving to lower energy and the diminishing of the amplitude for the density of states. ii) In the process of transformation from the austenite phase to the martensite phase, the hybridization degree will also be enhanced due to the reduction of the Ni-Mn interatomic distance, the density of states of the occupied state moves to the lower energy and the system energy decreases. Meanwhile, the bonding state moves to the lower energy and the antibonding state moves to the higher energy, the energy band becomes broader and the bonding interaction becomes stronger, which lead to the increasing of the stabilization of martensitic phase. iii) In the process of tetragonal distortions, the change of total magnetic moment is mainly induced by the change of magnetic moment of Ni atom. (authors)