Abstract
We have investigated the structural properties of 3d transition metal antimonide compounds ATM 2Sb 2 by first-principles calculations. We find that the calcium-based CaNi 2Sb 2, the strontium-based SrNi 2Sb 2, SrCu 2Sb 2, and the barium-based BaCu 2Sb 2 are stable in the CaBe 2Ge 2-type structure. All the other compounds are stable in the ThCr 2Si 2-type structure. SrCo 2Sb 2 in the ThCr 2Si 2-type structure has specifically ferromagnetic preference. The stable compounds in the CaBe 2Ge 2-type structure have strong interlayer interactions. Although the stable stacking structures are different, all the Fe-based compounds have the stripe-like antiferromagnetic ground states. The Co-based compounds have the ferromagnetic ground states. The Ni-based and Cu-based compounds have the nonmagnetic ground states.
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