The effect of transition-metallic doped β-SnSe on magnetic and optical properties has been investigated by using the density functional theory (DFT) approach. All considered transition-metal (TM, TM = Co, Cu, Mn, and Fe) dopants induce magnetic moment except for Cu and Ni. Due to the larger magnetic moment of Mn and Fe dopants, we further study the magnetic coupling of these two systems. For the Mn-doped system, its antiferromagnetic (AFM) state is its ground state, and it turns to nonmagnetic (NM), while the doped crystal direction changes. Different phenomena show in the Fe-doped system, a stable AFM coupling is always observed. Moreover, by introducing Cu and Mn atoms to intrinsic SnSe, the absorption strength in visible light could be enhanced. The results show that the system of TM doped β-SnSe will provide a new idea for the development of spintronic devices and optical fields in the future.

中文翻译：

---

β-SnSe中过渡金属掺杂剂的磁和光学性质的第一性原理研究

使用密度泛函理论（DFT）方法研究了过渡金属掺杂的β-SnSe对磁性和光学性质的影响。除铜和镍外，所有考虑的过渡金属（TM，TM = Co，Cu，Mn和Fe）掺杂物都会产生磁矩。由于Mn和Fe掺杂剂的磁矩较大，我们进一步研究了这两个系统的磁耦合。对于Mn掺杂系统，其反铁磁（AFM）状态是其基态，并且变为非磁性（NM），而掺杂晶体的方向却发生了变化。在掺铁系统中显示出不同的现象，始终观察到稳定的原子力显微镜耦合。此外，通过将Cu和Mn原子引入本征SnSe中，可以提高可见光的吸收强度。