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<p>The coexistence of ferromagnetic ordering and semiconducting behavior in rare-earth double perovskites makes them promising candidates for spintronic and optoelectronic applications. Based on density functional theory, the structural, magnetic, electronic, thermodynamic, and optical properties of neodymium-based double perovskite oxides Ba<sub>2</sub>NdBiO<sub>6</sub> and Sr<sub>2</sub>NdBiO<sub>6</sub> are systematically explored. Computational analyses confirm that both compounds have a stable ferromagnetic ground state in the rhombohedral space group R<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(\:\stackrel{-}{3}\)</EquationSource> </InlineEquation>. Negative formation enthalpies confirm their thermodynamic stability up to 20 GPa, indicating stability over a broad pressure range. The energy band structure and density of states diagrams for Ba<sub>2</sub>NdBiO<sub>6</sub> and Sr<sub>2</sub>NdBiO<sub>6</sub> in their structural-magnetic stable phase show that both compounds are ferromagnetic semiconductors with a narrow indirect band gap. Partially filled Nd-4f states render these materials ferromagnetic, with a magnetic moment of approximately 1µ<sub>B</sub> per formula unit, making them suitable for magnetic data storage devices. Using Debye’s quasi-harmonic model, the materials under analysis are found to exhibit distinctive thermal properties, including very low lattice thermal conductivities, below 1.0&#xa0;W.m<sup>− 1</sup>.K<sup>− 1</sup>, suggesting potential applications in thermal barrier coatings. The predicted linear optical spectra confirm that these compounds are suitable for optical device applications across a wide spectral range, from the infrared to the ultraviolet, including the visible .</p>

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Probing the structural stability, magnetic, optoelectronic and thermodynamic properties of cubic and rhombohedral double perovskite oxides A2NdBiO6 (A = Ba and Sr) for spintronics and optoelectronic devices: a first-principles analysis

  • 期刊论文

  • 发表日期：

    2026年6月17日

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  • Fatima Zahraa Djilani,
  • Saber Saad Essaoud,
  • Missoum Radjai,
  • Abdelmadjid Bouhemadou,
  • Rabah Khenata,
  • Yarub Al-Douri

摘要

The coexistence of ferromagnetic ordering and semiconducting behavior in rare-earth double perovskites makes them promising candidates for spintronic and optoelectronic applications. Based on density functional theory, the structural, magnetic, electronic, thermodynamic, and optical properties of neodymium-based double perovskite oxides Ba2NdBiO6 and Sr2NdBiO6 are systematically explored. Computational analyses confirm that both compounds have a stable ferromagnetic ground state in the rhombohedral space group R \(\:\stackrel{-}{3}\) . Negative formation enthalpies confirm their thermodynamic stability up to 20 GPa, indicating stability over a broad pressure range. The energy band structure and density of states diagrams for Ba2NdBiO6 and Sr2NdBiO6 in their structural-magnetic stable phase show that both compounds are ferromagnetic semiconductors with a narrow indirect band gap. Partially filled Nd-4f states render these materials ferromagnetic, with a magnetic moment of approximately 1µB per formula unit, making them suitable for magnetic data storage devices. Using Debye’s quasi-harmonic model, the materials under analysis are found to exhibit distinctive thermal properties, including very low lattice thermal conductivities, below 1.0 W.m− 1.K− 1, suggesting potential applications in thermal barrier coatings. The predicted linear optical spectra confirm that these compounds are suitable for optical device applications across a wide spectral range, from the infrared to the ultraviolet, including the visible .