This study explores the structural, electronic, and opto-magnetic properties of Y0.25Mn0.75Fe2O4 with Y = Co, Ni, Cr. The lattice parameters were calculated through structural optimizations utilizing functional Perdew–Burke–Ernzerhof–generalized gradient approximation (PBE-GGA), enabling the understanding of the materials’ performance. For spinel ferrite MnFe2O4, the electronic structure has been investigated using density functional theory (DFT), DFT + U (Hubbard on-site Coulomb interaction, U) and DFT + U + V (Hubbard U extension that includes inter-site Coulomb interaction, V). The superior accuracy and significant improvements in electronic properties have been demonstrated by DFT + U + V approach in comparison with GGA and DFT + U + V. Therefore, to explore the electronic and magnetic behavior of YxMn1−xFe2O4, a DFT + U + V framework has been used. This approach provides a more accurate description of the electronic and magnetic properties of manganese–ferrites systems. The energy band gap values of 0.38 eV were calculated for MnFe2O4, 0.44 eV for Co0.25Mn0.75Fe2O4, 0.13 eV for Ni0.25Mn0.75Fe2O4, and 0.24 eV for Cr0.25Mn0.75Fe2O4, which clearly demonstrate the electronic modulation achieved through selective doping. Similarly, partial magnetic moments, interstitial magnetic contributions, and net magnetization analyses were carried out using spin-polarized (SP)-DFT calculations to explain the overall magnetic behavior. The effect of doping on magnetic properties has been observed and is evident by the net magnetic moment (μnet) values, calculated to be 6.92 μB, 6.05 μB, 5.41 μB, and 6.67 μB for MnFe2O4, Co0.25Mn0.75Fe2O4, Ni0.25Mn0.75Fe2O4, and Cr0.25Mn0.75Fe2O4, respectively. This successful modification in electronic structure and magnetic behavior through selective doping of MnFe2O4 demonstrates the potential for advanced applications in spintronics and magnetic sensors with enhanced data storage.

First-Principles Study of the Structural, Electronic, and Magnetic Properties of Y-Substituted MnFe₂O₄ (Y = Co, Ni, Cr)

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发表日期：

2025年12月10日

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Ghazala Yunus,
Khizar Jamil,
Najmul Hassan,
Arbab Mohammad Toufiq,
Attaur Rahman,
Lubna Aamir,
Taghreed F. Altamimi,
Alaa Nowara,
Muhammad Tauseef Qureshi

摘要

This study explores the structural, electronic, and opto-magnetic properties of Y_0.25Mn_0.75Fe₂O₄ with Y = Co, Ni, Cr. The lattice parameters were calculated through structural optimizations utilizing functional Perdew–Burke–Ernzerhof–generalized gradient approximation (PBE-GGA), enabling the understanding of the materials’ performance. For spinel ferrite MnFe₂O₄, the electronic structure has been investigated using density functional theory (DFT), DFT + U (Hubbard on-site Coulomb interaction, U) and DFT + U + V (Hubbard U extension that includes inter-site Coulomb interaction, V). The superior accuracy and significant improvements in electronic properties have been demonstrated by DFT + U + V approach in comparison with GGA and DFT + U + V. Therefore, to explore the electronic and magnetic behavior of Y_xMn_1−xFe₂O₄, a DFT + U + V framework has been used. This approach provides a more accurate description of the electronic and magnetic properties of manganese–ferrites systems. The energy band gap values of 0.38 eV were calculated for MnFe₂O₄, 0.44 eV for Co_0.25Mn_0.75Fe₂O₄, 0.13 eV for Ni_0.25Mn_0.75Fe₂O₄, and 0.24 eV for Cr_0.25Mn_0.75Fe₂O₄, which clearly demonstrate the electronic modulation achieved through selective doping. Similarly, partial magnetic moments, interstitial magnetic contributions, and net magnetization analyses were carried out using spin-polarized (SP)-DFT calculations to explain the overall magnetic behavior. The effect of doping on magnetic properties has been observed and is evident by the net magnetic moment (μ_net) values, calculated to be 6.92 μ_B, 6.05 μ_B, 5.41 μ_B, and 6.67 μ_B for MnFe₂O₄, Co_0.25Mn_0.75Fe₂O₄, Ni_0.25Mn_0.75Fe₂O₄, and Cr_0.25Mn_0.75Fe₂O₄, respectively. This successful modification in electronic structure and magnetic behavior through selective doping of MnFe₂O₄ demonstrates the potential for advanced applications in spintronics and magnetic sensors with enhanced data storage.

First-Principles Study of the Structural, Electronic, and Magnetic Properties of Y-Substituted MnFe2O4 (Y = Co, Ni, Cr)

摘要

First-Principles Study of the Structural, Electronic, and Magnetic Properties of Y-Substituted MnFe₂O₄ (Y = Co, Ni, Cr)