There are several experimental and theoretical proofs indicating that the Sb dopant can be a candidate to stabilize the ferromagnetic low-temperature-phase of the rare-earth-free MnBi material. In this paper, the effect of the Sb dopant on magnetic properties and the electronic structure of the MnBi was investigated. For Bi substitution by Sb, the stabilization of the MnBi is paid by the magnetic moment decrease, which is correlated to the collapse of both a and c lattice parameters. The density of state (DOS) calculations show that the DOS near the Fermi level (E ≈ −5 eV) is reduced with doping. Further, there is splitting in the band structure of the doped materials along some k-paths, implying a correlation between split bands and the s-, p-orbitals of Bi/Sb, and the non-split ones with the d-orbital of Mn. For Sb interstitial doping, formation energy calculation pointed out that interstitial doping is not preferred. The DOS of the interstitially doped MnBi around −5 eV becomes featureless implying a stronger hybridization between p and d orbitals.

有几个实验和理论证据表明 Sb 掺杂剂可以成为稳定不含稀土的 MnBi 材料的铁磁低温相的候选物。在本文中，研究了 Sb 掺杂剂对 MnBi 磁性能和电子结构的影响。对于 Sb 取代 Bi，MnBi 的稳定是通过磁矩降低来实现的，这与a和c晶格参数的坍塌有关。态密度 (DOS) 计算表明，费米能级 ( E  ≈ -5 eV)附近的 DOS随掺杂降低。此外，掺杂材料的能带结构沿着一些k-paths，暗示分裂带与Bi/Sb的s-、p-轨道之间的相关性，以及与Mn的d-轨道的非分裂带之间的相关性。对于Sb填隙掺杂，形成能计算指出填隙掺杂不是优选的。-5 eV 左右的间隙掺杂 MnBi 的 DOS 变得没有特征，这意味着p和d轨道之间的杂化更强。