Electronic and magnetic effects on Cu doping Ti2NiAl Heusler alloy. A first-principles study

Abstract

We investigate the effect of the electronic and magnetic properties on nonmagnetic Cu-3d atoms doping the Heusler alloy Ti2Ni1-xCuxAl (0 ≤ x ≤ 1) using first-principles calculations. The optimized lattice constants are consistent with the Vegard law, and energies of doped systems become more lower as the increase of x concentration. A critical transition diagram from half-metallic to metallic characters is discussed. In addition, the magnetic interactions between p and d states are illustrated. Finally, magnetic moments are given as a function of x value, which implies that the Slater-Pauling rule is obeyed at low Cu content (x ≤ 0.2).