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<p>First-principles calculations based on density functional theory are employed to investigate the structural, electronic, magnetic, and optical properties of pristine and transition metal substituted dysprosium sesquioxide, Dy<sub>2</sub>XO<sub>3</sub> (X = Co, Mn, Ni). Structural optimization confirms that all doped systems preserve the hexagonal phase of Dy<sub>2</sub>O<sub>3</sub>. Electronic band structure and density of states analyses reveal that transition metal substitution introduces spin-polarized 3d states near the band edges, leading to band gap narrowing and enhanced magnetic ordering. Optical properties evaluated within the random phase approximation demonstrate pronounced enhancement in the joint density of states, dielectric response, absorption, reflectivity, and optical conductivity across a broad photon energy range for the doped systems. The electron energy loss spectra further exhibit dopant dependent modifications in plasmonic features, indicating altered dielectric screening and excitation behavior. These findings establish transition metal substitution as an effective route for tailoring the coupled structural, electronic, magnetic, and optical functionalities of Dy<sub>2</sub>O<sub>3</sub>, highlighting its promise for optoelectronic and spintronic applications, as well as magnetically tunable optical devices.</p>

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First-principles insights into spin-polarized electronic and optical properties of transition metal doped Dy2O3

  • 期刊论文

  • 发表日期：

    2026年4月15日

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  • Priyanka Banerjee,
  • K. Mukhopadhyay

摘要

First-principles calculations based on density functional theory are employed to investigate the structural, electronic, magnetic, and optical properties of pristine and transition metal substituted dysprosium sesquioxide, Dy2XO3 (X = Co, Mn, Ni). Structural optimization confirms that all doped systems preserve the hexagonal phase of Dy2O3. Electronic band structure and density of states analyses reveal that transition metal substitution introduces spin-polarized 3d states near the band edges, leading to band gap narrowing and enhanced magnetic ordering. Optical properties evaluated within the random phase approximation demonstrate pronounced enhancement in the joint density of states, dielectric response, absorption, reflectivity, and optical conductivity across a broad photon energy range for the doped systems. The electron energy loss spectra further exhibit dopant dependent modifications in plasmonic features, indicating altered dielectric screening and excitation behavior. These findings establish transition metal substitution as an effective route for tailoring the coupled structural, electronic, magnetic, and optical functionalities of Dy2O3, highlighting its promise for optoelectronic and spintronic applications, as well as magnetically tunable optical devices.