First principles study of the structural properties of Ni1.75Co0.25Mn1.5-xCrxIn0.5 Heusler alloy
Condensed Matter Physics Department, Chelyabinsk State University, 454001 Chelyabinsk, Russia
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In this work, the structural and magnetic properties of Cr – doped Ni1.75Co0.25MnCr0.5In0.5 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 %, 18.75%, and 25% 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.
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