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<p>This work investigated through the use of density-functional theory (DFT) calculations from first principles. Comprehensive structural, elastic, electronic, thermodynamic, thermoelectric, spin-orbit coupling, magnetic, and optical properties to presents its multifunctional potential. Enhanced stability and moderate ductility are confirmed by the optimized structure (a₀ = 8.59 Å, B ≈ 116 G Pa). The electronic structure exhibits significant Pt-Ge hybridization and a metallic character, while the spin-orbit coupling results in slight band splitting near the Fermi level. The thermoelectric analysis shows favorable high-temperature conversion efficiency with a maximum ZT ≈ 0.31 at 1000&#xa0;K, close to µ = +0.035&#xa0;eV. Excellent optoelectronic responsiveness is confirmed by the optical spectra, which show strong interband transitions around 8&#xa0;eV, a high refractive index (<i>n</i> = 5.9), and reflectivity (0.83). LaPt₄Ge₁₂ is largely nonmagnetic, exhibiting a weak paramagnetic response and a moderate magnetic moment of approximately 0.7 µB per formula unit. This magnetic moment is mostly created by the polarization of Pt-d states caused by SOC. The synergy between structural robustness, metallic conduction, and optical-magnetic coupling identifies LaPt₄Ge₁₂ as a promising multifunctional material for high-temperature energy and photonic devices.</p> Graphical abstract <p></p>

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Multifunctional behavior of LaPt₄Ge₁₂ skutterudite: DFT-based analysis of thermoelectric, optical, and spintronic potential

  • 期刊论文

  • 发表日期：

    2026年5月26日

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  • Muhammad Amir Khan,
  • Zahid Ullah

摘要

This work investigated through the use of density-functional theory (DFT) calculations from first principles. Comprehensive structural, elastic, electronic, thermodynamic, thermoelectric, spin-orbit coupling, magnetic, and optical properties to presents its multifunctional potential. Enhanced stability and moderate ductility are confirmed by the optimized structure (a₀ = 8.59 Å, B ≈ 116 G Pa). The electronic structure exhibits significant Pt-Ge hybridization and a metallic character, while the spin-orbit coupling results in slight band splitting near the Fermi level. The thermoelectric analysis shows favorable high-temperature conversion efficiency with a maximum ZT ≈ 0.31 at 1000 K, close to µ = +0.035 eV. Excellent optoelectronic responsiveness is confirmed by the optical spectra, which show strong interband transitions around 8 eV, a high refractive index (n = 5.9), and reflectivity (0.83). LaPt₄Ge₁₂ is largely nonmagnetic, exhibiting a weak paramagnetic response and a moderate magnetic moment of approximately 0.7 µB per formula unit. This magnetic moment is mostly created by the polarization of Pt-d states caused by SOC. The synergy between structural robustness, metallic conduction, and optical-magnetic coupling identifies LaPt₄Ge₁₂ as a promising multifunctional material for high-temperature energy and photonic devices.

Graphical abstract