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<p>Based on density functional theory, and using the generalized gradient approximation with spin–orbit coupling (SOC), we studied the electronic, magnetic, and optical properties of the manganese distannide MnSn<sub>2</sub>. The total energy as a function volume calculation shows that the ferromagnetic state was more energetically stable than the nonmagnetic state. The electronic properties show metallic behavior both with and without SOC. The estimated total magnetic moment including SOC reveals a decrease in the partial magnetic moment. The Mn-3<i>d</i> electronic states contribute significantly to the total density of states and the magnetic properties. The SOC has a clear effect on the optical properties of the MnSn<sub>2</sub> compound. Optical parameters including the refractive index, absorption coefficient, reflectivity, optical conductivity, and energy loss function are calculated from the dielectric function. The real and imaginary parts of the dielectric function show that the compound has a metallic behavior. The MnSn<sub>2</sub> compound has high reflectance in the infrared range and high absorbance in the ultraviolet range, particularly when SOC is taken into account. The compound is also observed to be more active in the visible region and can be used as a reflector and reducer in solar heating and energy access as well.</p>

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A First-Principles Study of the Effect of Spin–Orbit Coupling on the Optoelectronic and Magnetic Properties of Manganese Distannide

  • 期刊论文

  • 发表日期：

    2025年1月21日

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  • Siham Malki,
  • Larbi El Farh,
  • Oussama Baraka,
  • Zakariae Darhi,
  • Ibtissam Guesmi,
  • Hanane Ait Lahoussine Ouali,
  • Aditi Mandal,
  • Didier Sébilleau,
  • Allal Challioui,
  • Tet Vui Chong

摘要

Based on density functional theory, and using the generalized gradient approximation with spin–orbit coupling (SOC), we studied the electronic, magnetic, and optical properties of the manganese distannide MnSn2. The total energy as a function volume calculation shows that the ferromagnetic state was more energetically stable than the nonmagnetic state. The electronic properties show metallic behavior both with and without SOC. The estimated total magnetic moment including SOC reveals a decrease in the partial magnetic moment. The Mn-3d electronic states contribute significantly to the total density of states and the magnetic properties. The SOC has a clear effect on the optical properties of the MnSn2 compound. Optical parameters including the refractive index, absorption coefficient, reflectivity, optical conductivity, and energy loss function are calculated from the dielectric function. The real and imaginary parts of the dielectric function show that the compound has a metallic behavior. The MnSn2 compound has high reflectance in the infrared range and high absorbance in the ultraviolet range, particularly when SOC is taken into account. The compound is also observed to be more active in the visible region and can be used as a reflector and reducer in solar heating and energy access as well.