Scholarlink

<p>The present study reports the structural, electronic, magnetic, and optical properties of vanadium-doped Li<sub>2</sub>Te using the ab-initio simulations within the framework of density functional theory. To account for exchange-correlation effects, the PBE-GGA, PBE-GGA-mBJ, and PBE-GGA+U approximations were employed. Our findings reveal that the ground state of vanadium-doped Li<sub>2</sub>Te is ferromagnetic, with the ferromagnetic behavior predominantly arising from strong spin-splitting effects on the d orbitals of vanadium atoms. The formation energy (<InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8056_Article_IEq1.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="24" /> </InlineMediaObject> <EquationSource Format="TEX">\({E}_{F}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>E</mi> <mi>F</mi> </msub> </math></EquationSource> </InlineEquation>​) was calculated to confirm the thermodynamic stability and alloying feasibility of the compound at zero temperature. The negative value of <InlineEquation ID="IEq2"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8056_Article_IEq2.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="24" /> </InlineMediaObject> <EquationSource Format="TEX">\({E}_{F}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>E</mi> <mi>F</mi> </msub> </math></EquationSource> </InlineEquation>​ indicates favorable alloying stability. Electronic structure analysis demonstrates that the material exhibits half-metallic ferromagnetic behavior, characterized by 100% spin polarization at the Fermi level. This property makes it a promising candidate for spintronic applications. To further understand the magnetic interactions, the s(p)-d exchange coupling constants (<InlineEquation ID="IEq3"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8056_Article_IEq3.gif" Format="GIF" Height="16" Rendition="HTML" Resolution="72" Type="Linedraw" Width="30" /> </InlineMediaObject> <EquationSource Format="TEX">\({N}_{0\alpha }\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>N</mi> <mrow> <mn>0</mn> <mi>α</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> and <InlineEquation ID="IEq4"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8056_Article_IEq4.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="30" /> </InlineMediaObject> <EquationSource Format="TEX">\({N}_{0\beta }\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>N</mi> <mrow> <mn>0</mn> <mi>β</mi> </mrow> </msub> </math></EquationSource> </InlineEquation>) were computed, revealing significant exchange splitting effects in both conduction and valence bands. These findings provide comprehensive insights into the multifunctional properties of vanadium-doped Li<sub>2</sub>Te, offering valuable references for its potential applications in next-generation spintronic devices.</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

First-principles calculations to investigate vanadium-doped Li2Te compound for optoelectronic and spintronic applications

  • 期刊论文

  • 发表日期：

    2025年1月29日

查看全文
  • H. Mancer,
  • M. Caid,
  • H. Rached,
  • S. Amari,
  • D. Rached

摘要

The present study reports the structural, electronic, magnetic, and optical properties of vanadium-doped Li2Te using the ab-initio simulations within the framework of density functional theory. To account for exchange-correlation effects, the PBE-GGA, PBE-GGA-mBJ, and PBE-GGA+U approximations were employed. Our findings reveal that the ground state of vanadium-doped Li2Te is ferromagnetic, with the ferromagnetic behavior predominantly arising from strong spin-splitting effects on the d orbitals of vanadium atoms. The formation energy ( \({E}_{F}\) E F ​) was calculated to confirm the thermodynamic stability and alloying feasibility of the compound at zero temperature. The negative value of \({E}_{F}\) E F ​ indicates favorable alloying stability. Electronic structure analysis demonstrates that the material exhibits half-metallic ferromagnetic behavior, characterized by 100% spin polarization at the Fermi level. This property makes it a promising candidate for spintronic applications. To further understand the magnetic interactions, the s(p)-d exchange coupling constants ( \({N}_{0\alpha }\) N 0 α and \({N}_{0\beta }\) N 0 β ) were computed, revealing significant exchange splitting effects in both conduction and valence bands. These findings provide comprehensive insights into the multifunctional properties of vanadium-doped Li2Te, offering valuable references for its potential applications in next-generation spintronic devices.