Abstract:

Crystal structure, magnetism, electronic structure, response to pressure and soft tetragonal distortions of stoichiometric composition Ni₂MnAl were calculated by means of first\|principles method the projected augmented wave （PAW） function based on  the density functional theory. The calculations show the contribution of the spin magnetic moments of Mn atom to the total moments is the largest for Ni₂MnAl. The low energy part of the total DOS is  decided by Al\|s-projected DOS, however, the high energy part of the total DOS is  decided  by Ni\|d-projected DOS and Mn-d-projected DOS and Al-p-projected DOS for Ni₂MnAl. The strong bonding exists between the Ni atom and the Mn atom, the spin correlation hybridization exists between the p state of Al and the d state of Mn. The entire energy surface for 0.95＜c/a＜1.10 is remarkably flat in tetragonal distortions for Ni2MnAl. 

Key words: first principles, electronic structure, magnetism, response to pressure, soft tetragonal distortions