The electronic structure and magnetic properties of 3d transition metal (Cr, Co)-codoped 4H–SiC were studied by density functional theory within GGA methods. The results show that all doped magnetic atoms have high magnetic properties in both Cr-doped and Co-doped 4H–SiC, resulting in the net magnetic moments of 3.03, 3.02 ${\mathsf{\mu }}_B$ for Si ${}_{35}$ CrC ${}_{36}$ and Si ${}_{35}$ CoC ${}_{36}$ . The electronic density of states reaches the peak at Fermi level, which is beneficial to the electronic transitions, indicating that Cr-doped 4H–SiC is a semi-metallic material. In addition, the magnetic properties of (Cr, Co)-codoped 4H–SiC were also calculated. The results show that the (Cr, Co)-codoped 4H–SiC system has more stable ferromagnetic properties with $\Delta E_{FM}$ of −244.3 meV, and we estimated T ${}_C$ of about 470.8 K for the (Cr, Co)-codoped 4H–SiC system. The (Cr, Co)-codoped 4H–SiC can be ferromagnetic through some mechanism based on hybridization between local Cr:3d, Co:3d and C:2p states. These interesting discoveries will help promote the use of excellent SiC-based nanomaterials in spintronics and multi-function nanodevices in the near future.

中文翻译：

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第一性原理研究（Cr，Co）掺杂的4H-SiC的电子结构和高磁性能

在GGA方法中，通过密度泛函理论研究了3d过渡金属（Cr，Co）掺杂的4H-SiC的电子结构和磁性。结果表明，所有掺杂的磁性原子在Cr掺杂和Co掺杂的4H-SiC中均具有较高的磁性能，从而导致净磁矩为3.0​​3、3.02 ${\mathsf{\mu }}_{乙}$ 对于硅 ${}_{35}$ 铬 ${}_{36}$ 和硅 ${}_{35}$ CoC ${}_{36}$ 。态的电子密度在费米能级达到峰值，这有利于电子跃迁，表明Cr掺杂的4H–SiC是半金属材料。此外，还计算了（Cr，Co）掺杂的4H-SiC的磁性。结果表明，（Cr，Co）掺杂的4H-SiC系统具有更稳定的铁磁性能 $\Delta {Ë}_{F\mathrm{中号}}$ 为-244.3 meV，我们估算了T ${}_C$ （Cr，Co）掺杂的4H–SiC系统的能量约为470.8K。（Cr，Co）掺杂的4H–SiC可以通过基于局部Cr：3 d，Co：3 d和C：2 p态之间杂化的某种机制而具有铁磁性。这些有趣的发现将有助于在不久的将来在自旋电子学和多功能纳米器件中促进使用优质的SiC基纳米材料。