Scholarlink

<p>This work used first-principles calculations based on a theoretical framework for density functional analysis to investigate the structural, phonon, electronic, and optical aspects of both bulk and monolayer VBi. The compound has a lattice constant of 6.32&#xa0;Å and an energy gap of 0.65&#xa0;eV using PBE-GGA and 1.2&#xa0;eV with HSE06, showing that it behaves like a half-metal in its bulk form. In the spin-down channel, GGA exhibits a band gap of 0.59&#xa0;eV, whereas HSE06 demonstrates a band gap of 0.98&#xa0;eV, with a balance lattice constant of 8.2&#xa0;Å, retaining half metallic conduct during the monolayer transition. The Slater–Pauling law (Zt-8) asserts that each unit cell has a total magnetic moment of 2µ<sub>B</sub>. We conducted computations on a monolayer VBi under an electric field and biaxial strain to determine it’s electronic, magnetic, and frequency-dependent optical characteristics. The results of his study confirm that VBi has considerable untapped potential in the field of spintronics.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

The electric fields and biaxial strain change the structural, electronic, magnetic, and optical properties of VBi in both its bulk and monolayer forms

  • 期刊论文

  • 发表日期：

    2025年7月3日

查看全文
  • Jabbar M. Khalaf Al-zyadi,
  • Mustafa M. Jaafar

摘要

This work used first-principles calculations based on a theoretical framework for density functional analysis to investigate the structural, phonon, electronic, and optical aspects of both bulk and monolayer VBi. The compound has a lattice constant of 6.32 Å and an energy gap of 0.65 eV using PBE-GGA and 1.2 eV with HSE06, showing that it behaves like a half-metal in its bulk form. In the spin-down channel, GGA exhibits a band gap of 0.59 eV, whereas HSE06 demonstrates a band gap of 0.98 eV, with a balance lattice constant of 8.2 Å, retaining half metallic conduct during the monolayer transition. The Slater–Pauling law (Zt-8) asserts that each unit cell has a total magnetic moment of 2µB. We conducted computations on a monolayer VBi under an electric field and biaxial strain to determine it’s electronic, magnetic, and frequency-dependent optical characteristics. The results of his study confirm that VBi has considerable untapped potential in the field of spintronics.