Artigo de periodico

Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-structure calculations (2018)

• Authors:
  • Ferreira, P. P
  • Santos, F. B.
  • Machado, A J S
  • Eleno, Luiz Tadeu Fernandes
  • Petrilli, Helena Maria
• USP affiliated authors: ELENO, LUIZ TADEU FERNANDES - EEL ; PETRILLI, HELENA MARIA - IF ; MACHADO, ANTONIO JEFFERSON DA SILVA - EEL
• Unidades: EEL; IF
• DOI: 10.1103/PhysRevB.98.045126
• Subjects: ESTRUTURA ELETRÔNICA; SUPERCONDUTIVIDADE; FÍSICA DA MATÉRIA CONDENSADA
• Agências de fomento:
  • Financiamento CAPES
  • Financiamento FAPESP
  • Financiamento CNPq
• Language: Inglês
• Abstract: The HfV2⁢Ga4 compound was recently reported to exhibit unusual bulk superconducting properties, with the possibility of multiband behavior. To gain insight into its properties, we performed ab initio electronic-structure calculations based on the density functional theory (DFT). Our results show that the density of states at the Fermi energy is mainly composed by V-𝑑 states. The McMillan formula predicts a superconducting critical temperature (𝑇𝑐) of approximately 3.9 K, in excellent agreement with the experimental value at 4.1 K, indicating that superconductivity in this new compound may be explained by the electron-phonon mechanism. Calculated valence charge density maps clearly show directional bonding between Hf and V atoms with 1D highly populated V chains and some ionic character between Hf-Ga and V-Ga bonds. Finally, we have shown that there are electrons occupying two distinct bands at the Fermi level, with different characters, which supports experimental indications of possible multiband superconductivity. Based on the results, we propose the study of a related compound, ScV2⁢Ga4, showing that it has similar electronic properties, but probably with a higher 𝑇𝑐 than HfV2⁢Ga4.
• Imprenta:
  • Publisher: APS
  • Publisher place: Tennesse
  • Date published: 2018
• Source:
  • Título: Physical Review B
  • Volume/Número/Paginação/Ano: v. 98, n. 4, p. 1-7, 2018

Informações sobre o DOI: 10.1103/PhysRevB.98.045126 (Fonte: oaDOI API)
• Este periódico é de assinatura
• Este artigo é de acesso aberto
• URL de acesso aberto
• Cor do Acesso Aberto: green

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• ABNT

  FERREIRA, P. P et al. Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-structure calculations. Physical Review B, v. 98, n. 4, p. 1-7, 2018Tradução . . Disponível em: https://doi.org/10.1103/PhysRevB.98.045126. Acesso em: 12 maio 2025.

• APA

  Ferreira, P. P., Santos, F. B., Machado, A. J. S., Eleno, L. T. F., & Petrilli, H. M. (2018). Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-structure calculations. Physical Review B, 98( 4), 1-7. doi:10.1103/PhysRevB.98.045126

• NLM

  Ferreira PP, Santos FB, Machado AJS, Eleno LTF, Petrilli HM. Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-structure calculations [Internet]. Physical Review B. 2018 ; 98( 4): 1-7.[citado 2025 maio 12 ] Available from: https://doi.org/10.1103/PhysRevB.98.045126

• Vancouver

  Ferreira PP, Santos FB, Machado AJS, Eleno LTF, Petrilli HM. Insights into the unconventional superconductivity in HfV2Ga4 and ScV2Ga4 from first-principles electronic-structure calculations [Internet]. Physical Review B. 2018 ; 98( 4): 1-7.[citado 2025 maio 12 ] Available from: https://doi.org/10.1103/PhysRevB.98.045126

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