First principles study of the structural and magnetic properties of Cr-doped Ni_(1.75)Co_(0.25)Mn_(1.5)In_(0.5) Heusler alloys

摘要

In this work, the structural and magnetic properties of Cr - doped Ni_(1.75)Co_(0.25)Mn_(1.5)In_(0.5) Heusler alloys are investigated by using the density functional theory calculations. The chemical disorder is treated by the 16-atom supercell approach. Three compositions with substitution of 6.25 %, 12.5 %, and 18.75% Cr for Mn are taken into consideration. The formation energy, magnetic moments and lattice parameters depending on the Cr content are found. It is shown that compositions with 6.25% and 12.5% of Cr are energetically stable in austenite.