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<p>This study uses density functional theory (DFT) to analyze the halide perovskites BaSnF3 and BaSnCl3, revealing that they possess a cubic Pm<InlineEquation ID="IEq1"> <EquationSource Format="TEX">\({\overline{\text{3}}}\)</EquationSource> <EquationSource Format="MATHML"><math> <mover> <mtext>3</mtext> <mo>¯</mo> </mover> </math></EquationSource> </InlineEquation>m structure with 100% spin polarization. Both compounds exhibit half-metallic ferromagnetism, characterized by a magnetic moment of ± 1.00&#xa0;<i>μ</i><sub>B</sub>. The BaSnF3 is semiconducting in the spin-up channel (Eg = 2.826&#xa0;eV), while BaSnCl3 is semiconducting in the spin-down channel (Eg = 2.563&#xa0;eV). High absorption coefficients (&gt; 40 × 10<sup>4</sup>&#xa0;cm<sup>−1</sup>) make both compounds ideal for spin-selective optoelectronics. The BaSnF3 shows stronger bonding and a higher Debye temperature (270&#xa0;K). Conversely, BaSnCl3 is more compressible with higher entropy, attributed to the larger ionic radius of Cl⁻. Ultimately, these materials are promising candidates for advanced spintronics and energy-conversion technologies.</p> Graphical abstract <p></p>

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Half-metallic halide perovskites BaSnX3 (X = F, Cl): A first-principles study of spin-polarized electronic, optical, and thermodynamic properties

  • 期刊论文

  • 发表日期：

    2026年2月26日

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  • Alae Ragaoui,
  • S. Dahri,
  • A. Jabar,
  • L. Bahmad,
  • L. B. Drissi,
  • R. Ahl Laamara

摘要

This study uses density functional theory (DFT) to analyze the halide perovskites BaSnF3 and BaSnCl3, revealing that they possess a cubic Pm \({\overline{\text{3}}}\) 3 ¯ m structure with 100% spin polarization. Both compounds exhibit half-metallic ferromagnetism, characterized by a magnetic moment of ± 1.00 μB. The BaSnF3 is semiconducting in the spin-up channel (Eg = 2.826 eV), while BaSnCl3 is semiconducting in the spin-down channel (Eg = 2.563 eV). High absorption coefficients (> 40 × 104 cm−1) make both compounds ideal for spin-selective optoelectronics. The BaSnF3 shows stronger bonding and a higher Debye temperature (270 K). Conversely, BaSnCl3 is more compressible with higher entropy, attributed to the larger ionic radius of Cl⁻. Ultimately, these materials are promising candidates for advanced spintronics and energy-conversion technologies.

Graphical abstract