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<p>This study presents a comprehensive first-principles investigation of the structural, magnetic, mechanical, thermal, electronic, and optical properties of MnBi<sub>4</sub>Te<sub>7</sub> and MnBi<sub>6</sub>Te<sub>10</sub> through spin-polarized density functional theory (DFT). Ferromagnetic (FM) and antiferromagnetic (AFM) configurations have been studied to determine the magnetic ground state and the material properties of each. The AFM arrangement is shown to be the ground state by total energy calculations, which indicate its energetic stability. Little variation in the measured lattice parameters in FM and AFM states is observed, suggesting weak magneto-structural coupling. The elastic constants meet the Born stability criteria, indicating that the model is mechanically stable, with the AFM phase slightly stiffer. Thermal characteristics indicate that the Debye temperatures of layered materials are moderate and can lead to controlled thermal expansion, a property that defines layered materials. Electronic band-structure and density-of-states analyses show that both compounds are indirect-band-gap semiconductors with band edges formed primarily by hybridized Te/Bi p-states and Mn d-states. Optical characteristics such as the dielectric function, absorption coefficient, and energy-loss function exhibit a strong response in the low-energy region, particularly near ~ 1&#xa0;eV. Although FM and AFM are similar in optical characteristics, there are small shifts in the position of peaks in some magnetic orders. Electron localization function (ELF) analysis confirms mixed ionic–covalent bonding with negligible difference between magnetic states. The conclusion from these results is that the electronic and optical fine features are strongly influenced by magnetic ordering, whereas structural, mechanical, and thermal properties remain largely unaffected.</p>

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First-principles investigation of MnBi4Te7 and MnBi6Te10 toward infrared, magneto-optical, and plasmonic applications

  • 期刊论文

  • 发表日期：

    2026年5月14日

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  • Abhay P. Srivastava,
  • Brijesh K. Pandey

摘要

This study presents a comprehensive first-principles investigation of the structural, magnetic, mechanical, thermal, electronic, and optical properties of MnBi4Te7 and MnBi6Te10 through spin-polarized density functional theory (DFT). Ferromagnetic (FM) and antiferromagnetic (AFM) configurations have been studied to determine the magnetic ground state and the material properties of each. The AFM arrangement is shown to be the ground state by total energy calculations, which indicate its energetic stability. Little variation in the measured lattice parameters in FM and AFM states is observed, suggesting weak magneto-structural coupling. The elastic constants meet the Born stability criteria, indicating that the model is mechanically stable, with the AFM phase slightly stiffer. Thermal characteristics indicate that the Debye temperatures of layered materials are moderate and can lead to controlled thermal expansion, a property that defines layered materials. Electronic band-structure and density-of-states analyses show that both compounds are indirect-band-gap semiconductors with band edges formed primarily by hybridized Te/Bi p-states and Mn d-states. Optical characteristics such as the dielectric function, absorption coefficient, and energy-loss function exhibit a strong response in the low-energy region, particularly near ~ 1 eV. Although FM and AFM are similar in optical characteristics, there are small shifts in the position of peaks in some magnetic orders. Electron localization function (ELF) analysis confirms mixed ionic–covalent bonding with negligible difference between magnetic states. The conclusion from these results is that the electronic and optical fine features are strongly influenced by magnetic ordering, whereas structural, mechanical, and thermal properties remain largely unaffected.