Mechanism of silicon vacancies induced ferromagnetism in 6H-SiC

Xuan, Shenlong; Xu, Huizhong; Zhang, Bin

doi:10.1016/j.nimb.2019.05.082

Cited by 2 publications

(2 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The magnetic coupling of SiC mainly comes from the p-orbital on the unbound C atoms, which can be proved by the experimental investigations and theoretical calculations. − This is because the electronegativity of C (2.55) is higher than that of Si (1.90), and the unpaired electrons around C atoms are more localized. Therefore, we are hinted to further explore the origin of magnetic coupling in these nano SiC.…”

Section: Resultsmentioning

confidence: 97%

Electron-Coupled Proton Transfer Governed Magnetic Spin Couplings and Switching in Defect Nano Silicon Carbide

Lin

Song

2023

J. Phys. Chem. C

View full text Add to dashboard Cite

The formation mechanism, defect characterization, and potential applications of the Si vacancy (VSi) with internal H atoms in the silicon carbide (SiC) materials have been widely investigated. However, the inherent electronic properties and related phenomena induced by internal H dynamics in VSi, especially the C-radical spin interaction dynamics, are still poorly understood in such nano SiC. In this work, using the density functional calculations, we explore the magnetic coupling characteristics and dynamic behaviors induced by H-motion in nano SiC with four different types of H-doped VSi defect centers, (VSi + H)−, (VSi + H)+, (VSi + 2H), and NVH [i.e., (NCVSi + H)0 in which one of C-radical sites in VSi is replaced by N]. Our results reveal their unique ferromagnetic (FM) or antiferromagnetic (AFM) spin coupling characteristics and H-motion-induced interconversion. In general, the internal H-motion goes through the electron-coupled proton transfer (ECPT) in a C–H···C unit which has great impact on molecular orbitals, spin densities, and thus spin couplings among the C-radicals, allowing the VSi center to undergo magnetic switching between FM and AFM coupling. Interestingly, as in the (VSi + H)− center, such ECPT can further drive the excess electron delocalized on three C-radicals to gather at the ECPT unit, forming a three-center-four-electron (3c–4e) [C···H···C]− covalent H-bond with the switching of magnetic coupling. This work provides the dynamics insights into the spin coupling characteristics and its regulation by internal H-motion and multiple radical characters of such defect materials and the formation of a 3c–4e H-bond assisted by excess electron, and also provides inspired information for the design of inorganic magnetic materials and logic devices which can be controlled by interior doping and dopant dynamics.

show abstract

Section: Resultsmentioning

confidence: 97%

Electron-Coupled Proton Transfer Governed Magnetic Spin Couplings and Switching in Defect Nano Silicon Carbide

Lin

Song

2023

J. Phys. Chem. C

View full text Add to dashboard Cite

show abstract

“…Experimental investigations and theoretical calculations have proved the same fact that the magnetic coupling of SiC mainly comes from the p-orbital on unbound C atoms. 9,65–67 Among them, Lin et al studied the electronic structure and magnetism of 4H-SiC containing the defect V Si and doping N atom through first-principles calculations. 66 They found that FM coupling and AFM coupling compete with each other in different charge states, and FM coupling between the local magnetic orbitals of two C atoms is caused by the spin density of their polarized 2p-orbitals.…”

Section: Resultsmentioning

confidence: 99%

Magnetic couplings and applied electric field regulation in diradical SiC defect diamond-like nanoclusters

Lin

2022

New J. Chem.

View full text Add to dashboard Cite

show abstract

Mechanism of silicon vacancies induced ferromagnetism in 6H-SiC

Cited by 2 publications

References 33 publications

Electron-Coupled Proton Transfer Governed Magnetic Spin Couplings and Switching in Defect Nano Silicon Carbide

Electron-Coupled Proton Transfer Governed Magnetic Spin Couplings and Switching in Defect Nano Silicon Carbide

Magnetic couplings and applied electric field regulation in diradical SiC defect diamond-like nanoclusters

Contact Info

Product

Resources

About