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<p>Developing novel multiferroic materials with cross-linked effects (i.e., piezoelectricity, magnetoelectricity, and magnetostriction) that are functional at ambient temperature is a major goal for scientists. Herein, we employed first-principles calculations to investigate the effect of Gd-doping concentration on the structural, electronic, magnetic and optical properties of PFeO<sub>3</sub>. Structural stability increases as we increase the doping concentration of Gd in the parent compound. The calculated energy band structures reveal that electronic states shrink toward the Fermi level as we increase the Gd-doping concentration in the spin (↑) channel. However, a gap between electronic states is induced from −1.0&#xa0;eV toward higher energies, and this gap expands by increasing doping concentration in the spin (↓) channel. By increasing the Gd-doping concentration in PFeO<sub>3</sub>, the values of magnetic moments also increase. These compounds are promising candidates for spintronic applications as they are hugely magnetized compounds. A renowned GGA + U formalism has been employed in this study to investigate the optical characteristics of P<sub>1−x</sub>Gd<sub>x</sub>FeO<sub>3</sub> (<i>X</i> = 12.5%, 25%, 37.5%) over an energy range of 0‒14&#xa0;eV. In the spin, (↑) channel, maximum values of <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11696_2025_4045_Article_IEq1.gif" Format="GIF" Height="19" Rendition="HTML" Resolution="72" Type="Linedraw" Width="42" /> </InlineMediaObject> <EquationSource Format="TEX">\(\varepsilon_{2} \left( \omega \right)\)</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <msub> <mi>ε</mi> <mn>2</mn> </msub> <mfenced close=")" open="("> <mi>ω</mi> </mfenced> </mrow> </math></EquationSource> </InlineEquation> in the visible region occur at 2.36, 2.48 and 2.81&#xa0;eV for P<sub>1−x</sub>Gd<sub>x</sub>FeO<sub>3</sub> with 12.5%, 25% and 37.5% doping of Gd, respectively. However, considerable peaks of P<sub>1−x</sub>Gd<sub>x</sub>FeO<sub>3</sub> with 12.5%, 25% and 37.5% doping of Gd in the spin (↓) channel occur at 2.29, 2.41 and 2.57, respectively. The calculated optical parameters show that these compounds are promising candidates for potential photovoltaic applications.</p>

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Influence of Gd-doping concentration on structural, electronic, magnetic and optical properties of multiferroic material (PFeO3): a density functional theory-based investigation

  • 期刊论文

  • 发表日期：

    2025年4月22日

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  • Zeesham Abbas,
  • Samah Al-Qaisi,
  • Amna Parveen,
  • Khalid M. AlAiban

摘要

Developing novel multiferroic materials with cross-linked effects (i.e., piezoelectricity, magnetoelectricity, and magnetostriction) that are functional at ambient temperature is a major goal for scientists. Herein, we employed first-principles calculations to investigate the effect of Gd-doping concentration on the structural, electronic, magnetic and optical properties of PFeO3. Structural stability increases as we increase the doping concentration of Gd in the parent compound. The calculated energy band structures reveal that electronic states shrink toward the Fermi level as we increase the Gd-doping concentration in the spin (↑) channel. However, a gap between electronic states is induced from −1.0 eV toward higher energies, and this gap expands by increasing doping concentration in the spin (↓) channel. By increasing the Gd-doping concentration in PFeO3, the values of magnetic moments also increase. These compounds are promising candidates for spintronic applications as they are hugely magnetized compounds. A renowned GGA + U formalism has been employed in this study to investigate the optical characteristics of P1−xGdxFeO3 (X = 12.5%, 25%, 37.5%) over an energy range of 0‒14 eV. In the spin, (↑) channel, maximum values of \(\varepsilon_{2} \left( \omega \right)\) ε 2 ω in the visible region occur at 2.36, 2.48 and 2.81 eV for P1−xGdxFeO3 with 12.5%, 25% and 37.5% doping of Gd, respectively. However, considerable peaks of P1−xGdxFeO3 with 12.5%, 25% and 37.5% doping of Gd in the spin (↓) channel occur at 2.29, 2.41 and 2.57, respectively. The calculated optical parameters show that these compounds are promising candidates for potential photovoltaic applications.