Electronic structures and magnetism of Cr3Z (Z = Si, Ge, Sb) with DO3 structures

The electronic structures and magnetism of the Cr3Z (Z = Si, Ge, Sb) compounds with a DO3 structure were investigated by the first-principle calculations. The Cr3Z (Z = Si, Ge, Sb) are predicted to be half-metallic ferrimagnets at their equilibrium lattice constants and retain a high spin polarisation in a quite wide range of lattice distortions. In the Cr3Z (Z = Si, Ge, Sb) compounds, the magnetic moments of Cr(A) and Cr(C) atoms are the same, and they are antiparallel to that of the Cr(B) atom. The total magnetic moments are −2μB per unit cell for Cr3Si and Cr3Ge and −1μB for Cr3Sb, which is consistent with the Slater–Pauling rule.

► We studied the electronic structures and magnetism of the Cr3Z compounds with DO3 structure.
► Cr3Z compounds exhibit half-metallicity and ferrimagnetism at their equilibrium lattice constants.
► The binary half-metallic compounds with DO3 structure follow the Slater–Pauling rule.
► The Cr3Z (Z = Si, Ge, Sb) compounds retain a high spin polarisation in a wide range of lattice distortions.