Abstract
The magnetic and electronic properties of Co- and Cr-doped Ni50Mn37In13 Heusler alloys with a substitution of 5 at.% Co for Ni and 5 at.% Cr for Ni, Mn, or In are investigated in the framework of the density functional theory method. The chemical disorder in the off-stoichiometric Ni–Co–Mn–Cr–In systems was treated in the coherent potential approximation. Three different ferrimagnetic and one ferromagnetic (FM) spin states for austenite and martensite were considered in ab initio calculations. It is found that for both structures, the intersublattice interactions (Mn Y(Z) –Co, Mn Y(Z) –Ni, Mn Y(Z) –Mn Z(Y) , Mn Y(Z) –Cr, and Cr–Co) provide the largest contribution to the exchange due to the shorter distance compared with the intrasublattice interactions (Mn Y(Z) –Mn Y(Z) , Co–Co, Ni–Ni, and Cr–Cr). Besides, the Mn Y –Mn Z and Mn Y(Z) –Cr exchanges in the first shell become five times larger in martensite compared with austenite. The largest anti-FM interaction is observed between Mn Y(Z) –Cr atoms in martensite.
Published Version
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