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<p>The pursuit of half-metallic ferromagnets with 100% spin polarization at room temperature remains an ongoing challenge. This study employs density functional theory to investigate the structural, electronic, and magnetic properties of Zintl compounds UCu<sub>2</sub>X<sub>2</sub> (X = P, As). The local density approximation (LDA) and generalized gradient approximation (GGA) have been employed within the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method as exchange–correlation functionals. Additionally, the GGA + U approach and various versions of the modified Becke-Johnson (mBJ) potential were utilized to obtain more accurate results. Notably, the calculated lattice constants and c/a ratio for UCu<sub>2</sub>P<sub>2</sub> are in excellent agreement with experimental values. The results confirm the thermodynamic stability and robust atomic interactions of these compounds. It is discovered that all UCu<sub>2</sub>X<sub>2</sub> (X = P, As) Zintl compounds achieve their lowest ground state energy in the FM state as compared to the NM state. Electronic structure calculations reveal that UCu<sub>2</sub>X<sub>2</sub> exhibits half-metallic behavior, characterized by 100% spin polarization, an indirect band gap of 0.7&#xa0;eV, and strong hybridization between X-s/p and U-f/d states. The compounds also display spin gapless semiconducting behavior and double exchange interaction, validating their half-metallic ferromagnetic nature. The ferromagnetism is primarily attributed to the appearance of one 5d-electron outside the final rare earth element’s filled 14-electron 4f shell. The U and Cu atoms contribute most significantly to the total magnetic moment, with minor contributions from interstitial regions. The presence of integer magnetic moments further corroborates the half-metallic ferromagnetic nature of UCu<sub>2</sub>X<sub>2</sub>, providing clear evidence of this phenomenon. The computed Curie temperatures are 0.0116 × 10<sup>5</sup>&#xa0;K and 0.0323 × 10<sup>5</sup>&#xa0;K for UCu<sub>2</sub>P<sub>2</sub> and UCu<sub>2</sub>As<sub>2</sub>, respectively. These findings highlight the potential of UCu<sub>2</sub>X<sub>2</sub> for applications in next-generation storage devices and spintronics, offering a promising avenue for further research and development.</p>

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Half-Metallic Ferromagnetism in UCu2X2 (X = P, As) Zintl Compounds: Exploring the Magnetic Stability, Electronic Structure, Exchange Interactions, and Implications for Next-Generation Storage Technologies

  • 期刊论文

  • 发表日期：

    2025年5月10日

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  • Sadia Yasin,
  • Dhafer O. Alshahrani,
  • Hayat Ullah,
  • Aijaz Rasool Chaudhry,
  • Ghulam Murtaza

摘要

The pursuit of half-metallic ferromagnets with 100% spin polarization at room temperature remains an ongoing challenge. This study employs density functional theory to investigate the structural, electronic, and magnetic properties of Zintl compounds UCu2X2 (X = P, As). The local density approximation (LDA) and generalized gradient approximation (GGA) have been employed within the full-potential linearized augmented plane wave plus local orbital (FP-LAPW + lo) method as exchange–correlation functionals. Additionally, the GGA + U approach and various versions of the modified Becke-Johnson (mBJ) potential were utilized to obtain more accurate results. Notably, the calculated lattice constants and c/a ratio for UCu2P2 are in excellent agreement with experimental values. The results confirm the thermodynamic stability and robust atomic interactions of these compounds. It is discovered that all UCu2X2 (X = P, As) Zintl compounds achieve their lowest ground state energy in the FM state as compared to the NM state. Electronic structure calculations reveal that UCu2X2 exhibits half-metallic behavior, characterized by 100% spin polarization, an indirect band gap of 0.7 eV, and strong hybridization between X-s/p and U-f/d states. The compounds also display spin gapless semiconducting behavior and double exchange interaction, validating their half-metallic ferromagnetic nature. The ferromagnetism is primarily attributed to the appearance of one 5d-electron outside the final rare earth element’s filled 14-electron 4f shell. The U and Cu atoms contribute most significantly to the total magnetic moment, with minor contributions from interstitial regions. The presence of integer magnetic moments further corroborates the half-metallic ferromagnetic nature of UCu2X2, providing clear evidence of this phenomenon. The computed Curie temperatures are 0.0116 × 105 K and 0.0323 × 105 K for UCu2P2 and UCu2As2, respectively. These findings highlight the potential of UCu2X2 for applications in next-generation storage devices and spintronics, offering a promising avenue for further research and development.