Abstract
In this paper we report on the equilibrium magnetic and structural reference states of complex Cr doped Ni-Co-Mn-(In, Sn) Heusler alloys, which are studied from first-principles within the density functional theory. The off-stoichiometric compositions were treated by using the supercell approach. Three different ferrimagnetic and one ferromagnetic spin configurations were considered. The results of energy relaxation calculations have been averaged over different atomic distributions. It is found that Ni14Co2Mn11Cr1(In, Sn)4 the ferromagnetic (a ferrimagnetic) spin configuration in austenite (martensite) is energetically stable, respectively.
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