| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1859394 | Physics Letters A | 2011 | 7 Pages |
We have investigated the structural properties of 3d transition metal antimonide compounds ATM2Sb2 by first-principles calculations. We find that the calcium-based CaNi2Sb2, the strontium-based SrNi2Sb2, SrCu2Sb2, and the barium-based BaCu2Sb2 are stable in the CaBe2Ge2-type structure. All the other compounds are stable in the ThCr2Si2-type structure. SrCo2Sb2 in the ThCr2Si2-type structure has specifically ferromagnetic preference. The stable compounds in the CaBe2Ge2-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.
► ATM2Sb2 crystallize in different stable structures. ► Fe-based compounds are antiferromagnetic. ► Co-based compounds are ferromagnetic.
