Mechanism of ferromagnetism in (Fe, Co)-codoped 4H-SiC from density functional theory

• 来源期刊: 理论物理通讯（英文版）
• 年，卷（期）: 2020,（5）
• 页码范围: 78-84
• 页数: 7页
• 语种: 英文

摘要

First-principles calculations are performed to investigate the electronic structures and magnetic properties of (Fe,Co)-codoped 4H-SiC using the generalized gradient approximation plus Hubbard U method.We find that 4H-SiC doped with an isolated Fe atom and an isolated Co atom produces a total magnetic moment of 5.98 μB and 6.00 μB respectively.We estimate TC of about 263.1 K for the (Fe,Co)-codoped 4H-SiC system.We study ferromagnetic and antiferromagnetic coupling in (Fe,Co)-codoped 4H-SiC.Ferromagnetic behavior is observed.The strong ferromagnetic couplings between local magnetic moments can be attributed to p-d hybridization between Fe,Co and neighboring C.However,the (Fe,Co,Vsi)-codoped 4H-SiC system shows antiferromagnetic coupling when an Si vacancy is introduced in the same 4H-SiC supercell.The results may be helpful for further study on transition metal-codoped systems.