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<p>This study presents a comprehensive first-principles investigation of the electronic, magnetic, and structural properties of manganese-doped zinc oxide (Mn<sub>x</sub>Zn<sub>1-x</sub>O) using Density Functional Theory (DFT) with the Local Spin Density Approximation and Hubbard U correction (LSDA + U). By modeling supercells ranging from 32 to 192 atoms, we systematically analyzed the effects of Mn concentration (from 1.04% to 12.5%). The electronic structure calculations reveal that Mn doping induces significant spin polarization. At low concentrations (≤ 6.25%), the system behaves as a spin-split semiconductor, with the calculated spin-down band gap for ~ 2% Mn doping (3.54&#xa0;eV) showing excellent agreement with experimental photoluminescence data (3.53&#xa0;eV). In contrast, at a high concentration of 12.5%, the system transitions to a metallic state. Magnetic property analysis shows that each Mn dopant introduces a localized magnetic moment of approximately 4.8–4.9 µ<sub>B</sub>, consistent with a high-spin Mn<sup>2+</sup> state, and induces minor spin polarization on neighboring oxygen atoms, indicating p-d hybridization. Our calculations reveal a delicate competition between ferromagnetic (FM) and antiferromagnetic (AFM) ordering, with the magnetic ground state alternating as a function of Mn concentration. Stability analysis, based on formation and cohesive energies, confirms that Mn substitution in the ZnO lattice is thermodynamically favorable and structurally stable across all concentrations studied. However, the Curie temperatures estimated for the FM-stable configurations are very low (&lt; 4&#xa0;K). These findings suggest that while Mn-doped ZnO is structurally stable and possesses tunable spin-polarized electronic properties, it is intrinsically paramagnetic at room temperature in its pristine, defect-free form. Achieving robust ferromagnetism likely requires extrinsic factors such as defect engineering.</p>

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First-Principles Study of the Effects of Dopant Concentration on the Electronic, Magnetic, and Structural Properties of Mn-Doped ZnO

  • 期刊论文

  • 发表日期：

    2026年1月23日

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  • Vusala Nabi Jafarova

摘要

This study presents a comprehensive first-principles investigation of the electronic, magnetic, and structural properties of manganese-doped zinc oxide (MnxZn1-xO) using Density Functional Theory (DFT) with the Local Spin Density Approximation and Hubbard U correction (LSDA + U). By modeling supercells ranging from 32 to 192 atoms, we systematically analyzed the effects of Mn concentration (from 1.04% to 12.5%). The electronic structure calculations reveal that Mn doping induces significant spin polarization. At low concentrations (≤ 6.25%), the system behaves as a spin-split semiconductor, with the calculated spin-down band gap for ~ 2% Mn doping (3.54 eV) showing excellent agreement with experimental photoluminescence data (3.53 eV). In contrast, at a high concentration of 12.5%, the system transitions to a metallic state. Magnetic property analysis shows that each Mn dopant introduces a localized magnetic moment of approximately 4.8–4.9 µB, consistent with a high-spin Mn2+ state, and induces minor spin polarization on neighboring oxygen atoms, indicating p-d hybridization. Our calculations reveal a delicate competition between ferromagnetic (FM) and antiferromagnetic (AFM) ordering, with the magnetic ground state alternating as a function of Mn concentration. Stability analysis, based on formation and cohesive energies, confirms that Mn substitution in the ZnO lattice is thermodynamically favorable and structurally stable across all concentrations studied. However, the Curie temperatures estimated for the FM-stable configurations are very low (< 4 K). These findings suggest that while Mn-doped ZnO is structurally stable and possesses tunable spin-polarized electronic properties, it is intrinsically paramagnetic at room temperature in its pristine, defect-free form. Achieving robust ferromagnetism likely requires extrinsic factors such as defect engineering.