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<p>This study employs first-principles calculations to systematically investigate the structural, elastic, electronic, magnetic, optical, and thermodynamic properties of Eu<sub><i>x</i></sub>La<sub>1−<i>x</i></sub>AlO<sub>3</sub> perovskites (<i>x</i> = 0–1) for advanced spintronic and optoelectronic applications. Using density functional theory (DFT) within the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) framework, we incorporate the around-mean-field (AMF) correction scheme method to address strong electron correlations in Eu <i>f</i> states and the modified Becke–Johnson (mBJ) potential to refine electronic and magnetic predictions. Structural analysis reveals a symmetry transition from cubic (Pm3m) in LaAlO<sub>3</sub> and EuAlO<sub>3</sub> to tetragonal (P43m) at intermediate compositions, with a peak bulk modulus (516.4&#xa0;GPa) at <i>x</i> = 0.5, indicating enhanced mechanical strength. Magnetic moments scale linearly with Eu content, reaching 48 <i>μ</i><sub>B</sub> per 40-atom supercell in EuAlO<sub>3</sub>, driven by localized Eu 4<i>f</i> electrons. Electronic structure calculations show a transition from a wide-band-gap insulator (4.34&#xa0;eV in LaAlO<sub>3</sub>) to half-metallic behavior at <i>x</i> ≥ 0.25, with full spin polarization at the Fermi level. Optical properties exhibit a redshift in absorption edges and increased anisotropy with Eu doping, while the static refractive index rises from ~ 1.7 (<i>x</i> = 0) to ~ 7.0 (<i>x</i> = 1). Thermodynamic stability is confirmed by negative formation energies, with EuAlO<sub>3</sub> being the most stable. These findings highlight the tunability of Eu<sub><i>x</i></sub>La<sub>1−<i>x</i></sub>AlO<sub>3</sub> perovskites, making them promising candidates for applications in spintronics, optoelectronics, and thermomechanics. Future work should focus on experimental validation and device integration.</p>

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From LaAlO3 insulator to multifunctional perovskite: DFT insights into europium-enhanced spin, optical, and elastic properties

  • 期刊论文

  • 发表日期：

    2026年4月15日

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  • Nada T. Mahmoud,
  • Amjad W. Alsmadi,
  • Riad Shaltaf,
  • Moteb Alotaibi,
  • Mohammed Alyami,
  • Habib Rached,
  • Hassan K. Juwhari,
  • Messaoud Caid,
  • Djamel Rached

摘要

This study employs first-principles calculations to systematically investigate the structural, elastic, electronic, magnetic, optical, and thermodynamic properties of EuxLa1−xAlO3 perovskites (x = 0–1) for advanced spintronic and optoelectronic applications. Using density functional theory (DFT) within the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) framework, we incorporate the around-mean-field (AMF) correction scheme method to address strong electron correlations in Eu f states and the modified Becke–Johnson (mBJ) potential to refine electronic and magnetic predictions. Structural analysis reveals a symmetry transition from cubic (Pm3m) in LaAlO3 and EuAlO3 to tetragonal (P43m) at intermediate compositions, with a peak bulk modulus (516.4 GPa) at x = 0.5, indicating enhanced mechanical strength. Magnetic moments scale linearly with Eu content, reaching 48 μB per 40-atom supercell in EuAlO3, driven by localized Eu 4f electrons. Electronic structure calculations show a transition from a wide-band-gap insulator (4.34 eV in LaAlO3) to half-metallic behavior at x ≥ 0.25, with full spin polarization at the Fermi level. Optical properties exhibit a redshift in absorption edges and increased anisotropy with Eu doping, while the static refractive index rises from ~ 1.7 (x = 0) to ~ 7.0 (x = 1). Thermodynamic stability is confirmed by negative formation energies, with EuAlO3 being the most stable. These findings highlight the tunability of EuxLa1−xAlO3 perovskites, making them promising candidates for applications in spintronics, optoelectronics, and thermomechanics. Future work should focus on experimental validation and device integration.