Scholarlink

<p>The magnetic properties of ZnSe supercells doped with 3d transition metals (TMs) were investigated using first-principles calculations based on density functional theory (DFT), as implemented in the QuantumATK simulation package. The electronic structure analysis of Zn<sub>1-x</sub>TM<sub>x</sub>Se (TM = V, Cr, Mn, Fe, Co, Ni) revealed additional peaks at the Fermi level arising from TM<sup>2</sup> 3d orbitals. The calculated magnetic moments are approximately 3.0 μ<sub>B</sub> for V- and Co-doped systems, 4.0 μ<sub>B</sub> for Cr-, Fe-, and Ni-doped systems, and 5.0 μ<sub>B</sub> for Mn-doped ZnSe. The dominant contribution to the total magnetization originates from the TM 3d states. Total energy comparisons between ferromagnetic (FM) and antiferromagnetic (AFM) configurations indicate FM ground states for V-, Cr-, Fe-, and Ni-doped ZnSe, while Mn- and Co-doped systems prefer AFM ordering. The magnetization is found to be highly sensitive to TM concentration, with Fe-doped ZnSe (x = 6.25%, 12.5%) exhibiting paramagnetic behavior. Calculated Curie temperatures suggest that V-, Cr-, and Ni-doped ZnSe exhibit relatively high thermal stability in the FM phase. Formation energy calculations indicate a thermodynamic challenge in incorporating 3d metals into the ZnSe host lattice.</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

Spintronic potential of ZnSe doped with 3d transition metals: insights from first-principles calculations

  • 期刊论文

  • 发表日期：

    2025年11月22日

查看全文
  • Vusala Nabi Jafarova,
  • Sevda Rzayeva,
  • Ulkar Abdurahmanova,
  • M. E. Aliyev,
  • Ionut-Cristian Scurtu,
  • Catalin Popa,
  • Filip Nistor

摘要

The magnetic properties of ZnSe supercells doped with 3d transition metals (TMs) were investigated using first-principles calculations based on density functional theory (DFT), as implemented in the QuantumATK simulation package. The electronic structure analysis of Zn1-xTMxSe (TM = V, Cr, Mn, Fe, Co, Ni) revealed additional peaks at the Fermi level arising from TM2 3d orbitals. The calculated magnetic moments are approximately 3.0 μB for V- and Co-doped systems, 4.0 μB for Cr-, Fe-, and Ni-doped systems, and 5.0 μB for Mn-doped ZnSe. The dominant contribution to the total magnetization originates from the TM 3d states. Total energy comparisons between ferromagnetic (FM) and antiferromagnetic (AFM) configurations indicate FM ground states for V-, Cr-, Fe-, and Ni-doped ZnSe, while Mn- and Co-doped systems prefer AFM ordering. The magnetization is found to be highly sensitive to TM concentration, with Fe-doped ZnSe (x = 6.25%, 12.5%) exhibiting paramagnetic behavior. Calculated Curie temperatures suggest that V-, Cr-, and Ni-doped ZnSe exhibit relatively high thermal stability in the FM phase. Formation energy calculations indicate a thermodynamic challenge in incorporating 3d metals into the ZnSe host lattice.