First-principles investigations of the effect of V and Fe dopants on the magnetic and optical properties of 4H-SiC

Lin, Long; Yan, Longbin; Huang, Jingtao; Tao, Hualong; Zhang, Jisheng; Yu, Weiyang; Xu, Yonghao

doi:10.1016/j.tsf.2020.138182

Cited by 9 publications

(5 citation statements)

References 24 publications

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“…The results show that the ferromagnetic coupling of (Cr, Co, V Si )-codoped 4H-SiC system is obviously weaker than that without V Si . Our results are consistent with those of Lin et al [42] In addition, Lin et al also studied the effect of the presence of carbon vacancies on the ferromagnetism of 4H-SiC system, and they found that the ferromagnetism of the system would be enhanced due to the presence of carbon vacancies. Therefore, silicon vacancy should be avoided as much as possible in the actual production.…”

Section: (Cr Co V Si )-Codoped 4h-sicsupporting

confidence: 93%

“…Studies on silicon vacancy and carbon vacancy have been reported in previous literature [42], and we define V Si and V C indicate the formation of silicon vacancy and carbon vacancy. From their computational results, it is found that the formation energy of V Si is slightly less than that of V C , which makes it easier to remove a Si atom than C atom in 4H-SiC system, and there's a pattern in other SiC systems [43,44].…”

Section: (Cr Co V Si )-Codoped 4h-sicmentioning

confidence: 94%

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Electronic Structure and High Magnetic Properties of (Cr, Co)-codoped 4H–SiC Studied by First-Principle Calculations

et al. 2020

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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 μ 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 ΔE F M 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.

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Section: (Cr Co V Si )-Codoped 4h-sicsupporting

confidence: 93%

Section: (Cr Co V Si )-Codoped 4h-sicmentioning

confidence: 94%

Electronic Structure and High Magnetic Properties of (Cr, Co)-codoped 4H–SiC Studied by First-Principle Calculations

et al. 2020

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“…One of the significant polytypes [ 72 ] that has received a lot of attention is 4H-SiC. Long Lin’s group has thoroughly studied the electronic structure, magnetic, and optical properties of 4H-SiC doped with a single V atom, single Fe atom, and (V, Fe) co-doped 4H-SiC [ 73 ]. The 3d orbitals of V or Fe can contribute significantly to the single V or Fe dopant’s ability to introduce magnetism in pure 4H-SiC.…”

Section: Applicationsmentioning

confidence: 99%

Recent Advances in the Spintronic Application of Carbon-Based Nanomaterials

2023

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The term “carbon-based spintronics” mostly refers to the spin applications in carbon materials such as graphene, fullerene, carbon nitride, and carbon nanotubes. Carbon-based spintronics and their devices have undergone extraordinary development recently. The causes of spin relaxation and the characteristics of spin transport in carbon materials, namely for graphene and carbon nanotubes, have been the subject of several theoretical and experimental studies. This article gives a summary of the present state of research and technological advancements for spintronic applications in carbon-based materials. We discuss the benefits and challenges of several spin-enabled, carbon-based applications. The advantages include the fact that they are significantly less volatile than charge-based electronics. The challenge is in being able to scale up to mass production.

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“…In this paper, we report the results of our Density Functional Theory (DFT) and Deep Learning Algorithm (DLA) hybrid simulations on the electronic and magnetic properties for the V-doped single-walled SiC nanotube (SWSiCNT) compounds. In halide perovskite materials, to asses bandgap and structural properties, DLA is used along with DFT formalisms [45]. Molecular modeling of dynamic physical properties of vulcanized rubber material can be assessed using both DFT and DLA.…”

Section: Introductionmentioning

confidence: 99%

First-principles and deep learning frameworks to predict the electronic and magnetic properties of V-doped SiC nanotube

Roy,

Guluzade,

Jafarova

2024

Preprint

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In this study based on Density Functional Theory (DFT) and Local Spin Density Approximation (LDA) methods within Hubbard U corrections have been theoretically studied electronic and magnetic properties of single wall silicon carbide nanotube doped by vanadium. These properties were simulated for cases that single or double silicon atoms of the SiC nanotube replaced with V atoms. Using Deep Learning (DL) Algorithms are the boon to provide prediction of quantum-confined electronic structure calculations, however first-principles simulation methods more accurate. ML based regression model shows the accuracy and prediction model for the quantum-confined nanotube. Among the various neural network algorithms, tri-layered and medium neural netwok algorithms provide more accuracy and less error rate for this molecular nanotube. The comparison between ML based approach and DFT based procedure reveals the similarity and accuracy of the proposed algorithm. The first-principles calculated energy spin-up and spin-down band gap values for single wall chiral (6,0) SiC:V nanotube systems are about of 0.6 and 1.4 eV, respectively. Although the undoped SiC system is a nonmagnetic, the V-doped SiC nanotube induces magnetism and total magnetic moment of this magnetic material equal to ~ 1.001 µB. Density of states calculations indicated that the magnetization of SiC:V single wall nanotube mainly come from the 2p orbitals of carbon atoms and 3d orbitals of V dopant. From the total energy calculations for ferromagnetic and antiferromagnetic phases for V-doped SiCNT systems obtained that the ferromagnetic phase more stable.

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First-principles investigations of the effect of V and Fe dopants on the magnetic and optical properties of 4H-SiC

Cited by 9 publications

References 24 publications

Electronic Structure and High Magnetic Properties of (Cr, Co)-codoped 4H–SiC Studied by First-Principle Calculations

Electronic Structure and High Magnetic Properties of (Cr, Co)-codoped 4H–SiC Studied by First-Principle Calculations

Recent Advances in the Spintronic Application of Carbon-Based Nanomaterials

First-principles and deep learning frameworks to predict the electronic and magnetic properties of V-doped SiC nanotube

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