Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study

Sevda Rzayeva; Vusala Jafarova

Araştırma Makalesi

Yıl 2025, Cilt: 9 Sayı: 3, 112 - 120

Sevda Rzayeva , Vusala Jafarova

Öz

Kaynakça

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Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study

Yıl 2025, Cilt: 9 Sayı: 3, 112 - 120

Sevda Rzayeva , Vusala Jafarova

Öz

In this study, the vanadium-doped single-walled silicon carbide (SWSiC-V) nanotube at the electronic and magnetic features are theoretically explored make use a local spin density estimate (LDA) and density functional theory (DFT) methods, consider the Hubbard U-corrections. These features were modeled for the occasions where one or two silicon atoms were changed by vanadium atoms in the silicon carbide nanotube. The first-principles computed majority and minority spin energy band gaps for one-wall chiral silicon carbide vanadium nanotube structures are approximately 1.4 eV and 0.6, respectively. A SiC nanotube with V doping equal to ∼1.001 µB induces the magnetization and this magnetic material has an overall magnetic moment even though the undoped SiC system is non-magnetic. States density population computations shown magnetization of SiC-V one wall nanotube mainly due to the 3d and 2p- orbitals of V dopant and the orbital carbon atoms. According to the results of calculations of the overall energy of the ferromagnetic phase was then found to be more stable than the FM and AFM phases for vanadium doped single-walled silicon carbide nanotube systems.

Anahtar Kelimeler

DFT, band structure, magnetism, Vanadium doped SiC, density of states

Kaynakça

[1] lsjacmasklxmasl
[2] lksdfklsdşlfksdl

Toplam 2 adet kaynakça vardır.

Ayrıntılar

Birincil Dil	İngilizce
Konular	Fiziksel Kimya (Diğer)
Bölüm	Research Article
Yazarlar	Sevda Rzayeva 0009-0006-9747-3972 Vusala Jafarova 0000-0002-0643-1464
Erken Görünüm Tarihi	9 Ocak 2025
Yayımlanma Tarihi
Gönderilme Tarihi	19 Ağustos 2024
Kabul Tarihi	19 Ekim 2024
Yayımlandığı Sayı	Yıl 2025 Cilt: 9 Sayı: 3

Kaynak Göster

APA	Rzayeva, S., & Jafarova, V. (2025). Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study. Turkish Computational and Theoretical Chemistry, 9(3), 112-120.
AMA	Rzayeva S, Jafarova V. Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study. Turkish Comp Theo Chem (TC&TC). Ocak 2025;9(3):112-120.
Chicago	Rzayeva, Sevda, ve Vusala Jafarova. “Electronic and Magnetic Characteristics of Vanadium Doped Single-Walled Silicon Carbide Nanotubes: DFT Study”. Turkish Computational and Theoretical Chemistry 9, sy. 3 (Ocak 2025): 112-20.
EndNote	Rzayeva S, Jafarova V (01 Ocak 2025) Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study. Turkish Computational and Theoretical Chemistry 9 3 112–120.
IEEE	S. Rzayeva ve V. Jafarova, “Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study”, Turkish Comp Theo Chem (TC&TC), c. 9, sy. 3, ss. 112–120, 2025.
ISNAD	Rzayeva, Sevda - Jafarova, Vusala. “Electronic and Magnetic Characteristics of Vanadium Doped Single-Walled Silicon Carbide Nanotubes: DFT Study”. Turkish Computational and Theoretical Chemistry 9/3 (Ocak 2025), 112-120.
JAMA	Rzayeva S, Jafarova V. Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study. Turkish Comp Theo Chem (TC&TC). 2025;9:112–120.
MLA	Rzayeva, Sevda ve Vusala Jafarova. “Electronic and Magnetic Characteristics of Vanadium Doped Single-Walled Silicon Carbide Nanotubes: DFT Study”. Turkish Computational and Theoretical Chemistry, c. 9, sy. 3, 2025, ss. 112-20.
Vancouver	Rzayeva S, Jafarova V. Electronic and magnetic characteristics of Vanadium doped single-walled silicon carbide nanotubes: DFT study. Turkish Comp Theo Chem (TC&TC). 2025;9(3):112-20.