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

Abstract

a b s t r a c tThe structure stability, electronic structure and magnetic properties of zinc-blende Be 15 TMTe 16 (TM ¼ Cr, Mn, Fe, Co and Ni) diluted magnetic semiconductors have been investigated using first-principles calculations. The Be 15 CrTe 16 and Be 15 FeTe 16 compounds are found to be half-metallic, and Be 15 MnTe 16 and Be 15 CoTe 16 compounds are found to be semiconducting, while Be 15 NiTe 16 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 Be 15 CrTe 16 and Be 15 FeTe 16 can be applied in the spintronic field.

Magnetic Properties of 3d Transition Metal Atoms (V, Cr, Mn, Fe, Co, or Ni)‐Doped Mg2Si

“…Except for the electronic states of V in Mg 2 Si (Figure 2a'), d xy (d yz ) and d xz do not completely coincide due to the Jahn-Teller effect induced by lattice deformation. [26] The spin-polarization calculations (see Table 1) show that the total magnetic moments of FM states are 4.645, 6.836, and 6.358 μ B per supercell in V-, Cr-, and Fe-doped Mg 2 Si, respectively. While in Mn-and Co-doped Mg 2 Si systems, the total magnetic moments of AFM states are 0.…”

First principle insight on Mn doped BeTe compound for optoelectronic and spintronic applications

“…Jian Li et al, investigated the magnetism and electronics features of Be 0.75 Mn 0.25 X (X=Te, Se, S). L. Feng et al, also investigated the magnetic characteristics and structural firmness of the zinc-blende Be 15 TMTe 16 (TM=Cr, Mn, Co, Fe and Ni) compounds [8,9]. The dielectric function of BeTe is calculated by the Stukel et al by using the selfconsistent orthogonalized-plane wave method.…”