First-principles investigation on the magnetism of low-concentration 3d (Cr, Mn, Fe Co, Ni)-doped BeTe semiconductors

The structure stability, electronic structure and magnetic properties of zinc-blende Be15TMTe16 (TM = Cr, Mn, Fe, Co and Ni) diluted magnetic semiconductors have been investigated using first-principles calculations. The Be15CrTe16 and Be15FeTe16 compounds are found to be half-metallic, and Be15MnTe16 and Be15CoTe16 compounds are found to be semiconducting, while Be15NiTe16 is confirmed to be metallic. And the results indicate that these five compounds should be stable and may be synthesized in practice. These results suggest a possibility that Be15CrTe16 and Be15FeTe16 can be applied in the spintronic field.