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<p>The full-potential linearized augmented plane waves method (FP-LAPW), rooted in density functional theory (DFT) and implemented in WIEN2k code, serves as a tool for examining the properties of NaCa<sub>3</sub>O<sub>4</sub> and RbCa<sub>3</sub>O<sub>4</sub> compounds. Upon assessing the stability of each phase, it becomes an evident that the ferromagnetic phase stands out as the most stable. Phonon dispersion analysis suggests dynamical stability for both compounds. A detailed analysis of mechanical properties is conducted, encompassing 3D-representations of bulk, Young's and shear moduli. The results indicate that NaCa₃O₄ and RbCa₃O₄ exhibit ductile characteristics. The electronic structure of NaCa<sub>3</sub>O<sub>4</sub> and RbCa<sub>3</sub>O<sub>4</sub> compounds reveals a metallic behavior in the spin-up channel and insulator behavior in spin-down channel, with band gaps measuring 4.59, and 3.68&#xa0;eV, respectively. The compounds are verified to exhibit this half-metallic character, as evidenced by the calculated total magnetic moment of 1.00 µ<sub>B</sub>. NaCa<sub>3</sub>O<sub>4</sub>, and RbCa<sub>3</sub>O<sub>4</sub> demonstrate estimated Curie temperatures of 423&#xa0;K, and 325&#xa0;K, respectively. Due to their 100% spin polarization and elevated Curie temperatures, NaCa<sub>3</sub>O<sub>4</sub> emerges as compelling choices for spintronic applications.</p>

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Electronic properties and mechanical behavior of derivative oxides from rock-salt structure of CaO: A spintronic perspective on NaCa3O4 and RbCa3O4 using FP-LAPW method

  • 期刊论文

  • 发表日期：

    2025年9月26日

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  • F. Khelfaoui,
  • H. Boutaleb,
  • Y. Al-Douri,
  • A. Bouhemadou,
  • T. Nouri,
  • F. Temmer,
  • H. Hocine,
  • F. Belkharroubi,
  • M. Hamlat,
  • K. Amara,
  • K. Boudia

摘要

The full-potential linearized augmented plane waves method (FP-LAPW), rooted in density functional theory (DFT) and implemented in WIEN2k code, serves as a tool for examining the properties of NaCa3O4 and RbCa3O4 compounds. Upon assessing the stability of each phase, it becomes an evident that the ferromagnetic phase stands out as the most stable. Phonon dispersion analysis suggests dynamical stability for both compounds. A detailed analysis of mechanical properties is conducted, encompassing 3D-representations of bulk, Young's and shear moduli. The results indicate that NaCa₃O₄ and RbCa₃O₄ exhibit ductile characteristics. The electronic structure of NaCa3O4 and RbCa3O4 compounds reveals a metallic behavior in the spin-up channel and insulator behavior in spin-down channel, with band gaps measuring 4.59, and 3.68 eV, respectively. The compounds are verified to exhibit this half-metallic character, as evidenced by the calculated total magnetic moment of 1.00 µB. NaCa3O4, and RbCa3O4 demonstrate estimated Curie temperatures of 423 K, and 325 K, respectively. Due to their 100% spin polarization and elevated Curie temperatures, NaCa3O4 emerges as compelling choices for spintronic applications.