Scholarlink

<p>This study provides an analysis of the intermetallic compound Zr<sub>3</sub>TiFe<sub>8</sub>, combining experimental techniques with first-principles calculations to elucidate its structural, electronic, vibrational, and magnetic properties. Rietveld refinement of X-ray diffraction data collected at room temperature reveals a trigonal structure (space group R3m), with refined lattice parameters a = b = 4.952 Å and c = 24.215 Å. The atomic arrangement is centered around iron atoms, suggesting a favorable environment for magnetic ordering. Density Functional Theory (DFT) calculations using the GGA-PBE approach, based on the experimentally refined structure, confirm the metallic character of the compound, with dominant Fe 3d contributions at the Fermi level. Spin-polarized calculations indicate substantial local magnetic moments on Fe atoms, ranging from 2.10 to 2.28 μ<sub>B</sub>, supporting a robust ferromagnetic ground state. The dynamical stability of the structure is confirmed by phonon dispersion calculations using the finite-displacement method. The absence of imaginary frequencies across all 36 vibrational modes confirms structural stability, while the optical modes observed between 10 and 14 THz are primarily associated with the Fe<sub>8</sub> sublattice—point to a notable spin–phonon coupling. This coupling is likely to enhance magnetic anisotropy and coercivity, and supports the hypothesis of a high Curie temperature (T<sub>n</sub>) typical of iron-rich systems. These combined findings position Zr<sub>3</sub>TiFe<sub>8</sub> as a promising candidate for advanced magnetic applications, offering a compelling balance of crystallographic stability, a favorable electronic structure, and efficient magnetic behavior, with potential impact in spintronics and magnetic data storage.</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

Unveiling coupled spin–phonon dynamics and functional behavior in Zr3TiFe8 compound: experimental and first-principles insights

  • 期刊论文

  • 发表日期：

    2026年4月7日

查看全文
  • R Fersi,
  • A P Dalia

摘要

This study provides an analysis of the intermetallic compound Zr3TiFe8, combining experimental techniques with first-principles calculations to elucidate its structural, electronic, vibrational, and magnetic properties. Rietveld refinement of X-ray diffraction data collected at room temperature reveals a trigonal structure (space group R3m), with refined lattice parameters a = b = 4.952 Å and c = 24.215 Å. The atomic arrangement is centered around iron atoms, suggesting a favorable environment for magnetic ordering. Density Functional Theory (DFT) calculations using the GGA-PBE approach, based on the experimentally refined structure, confirm the metallic character of the compound, with dominant Fe 3d contributions at the Fermi level. Spin-polarized calculations indicate substantial local magnetic moments on Fe atoms, ranging from 2.10 to 2.28 μB, supporting a robust ferromagnetic ground state. The dynamical stability of the structure is confirmed by phonon dispersion calculations using the finite-displacement method. The absence of imaginary frequencies across all 36 vibrational modes confirms structural stability, while the optical modes observed between 10 and 14 THz are primarily associated with the Fe8 sublattice—point to a notable spin–phonon coupling. This coupling is likely to enhance magnetic anisotropy and coercivity, and supports the hypothesis of a high Curie temperature (Tn) typical of iron-rich systems. These combined findings position Zr3TiFe8 as a promising candidate for advanced magnetic applications, offering a compelling balance of crystallographic stability, a favorable electronic structure, and efficient magnetic behavior, with potential impact in spintronics and magnetic data storage.