First-principles prediction of ferromagnetism and Curie temperature for transition metals doped single walled (6,0) SiC nanotubes: Materials for application in spintronics

RZAYEVA S., Jafarova V. N., Roy D.

Materials Science in Semiconductor Processing, vol.197, 2025 (SCI-Expanded) identifier

  • Nəşrin Növü: Article / Article
  • Cild: 197
  • Nəşr tarixi: 2025
  • Doi nömrəsi: 10.1016/j.mssp.2025.109702
  • jurnalın adı: Materials Science in Semiconductor Processing
  • Jurnalın baxıldığı indekslər: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Computer & Applied Sciences, INSPEC, Metadex
  • Açar sözlər: Band structure, Ferromagnetism, Half-metallic, Metallic, TM-Doped SiC
  • Açıq Arxiv Kolleksiyası: Məqalə
  • Adres: Bəli

Qısa məlumat

The electronic and magnetic characteristics of TM-doped single-walled SiC nanotubes were studied using Density Functional Theory and the local spin density approximation. From ab initio simulations, bandgap for undoped SiC nanotube and SiC:V systems which are obtained 0.98 eV, and 0.6 (spin-up); 1.4 eV (spin-down), respectively. After doped with 3d transition metals, the SiC nanotube systems induce a magnetic response and the total magnetizations of the quantum confined single walled SiC:Co and SiC:V systems are ∼1.9 μB and 1.0 μB, respectively. The results of total energy calculations predicted that the ferromagnetic and antiferromagnetic phases are stable for VxSi1-xC and CoxSi1-xC. The obtained values of formation energies show the stability of VxSi1-xC and CoxSi1-xC systems. Our results predicted that VxSi1-xC have semi-metallic behavior with Curie temperature is nearly above to 300 K and it suitable for spin-based applications in future material informatics research field. CoxSi1-xC shows metallic behavior, and it is the better choice for optoelectronics devices with a Curie temperature less than room temperature.