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Influence of hydrogen passivation, vacancies, and dopants on the electronic and magnetic properties of MgO nanoribbons

Ab initio calculations based on density functional theory with the PBEsol method were utilized to examine the influence of hydrogen passivation, vacancies, and dopants on the electronic and magnetic properties of zigzag MgO nanoribbons with a width of w  = 6 (6Z-MgONR). Calculations suggested that t...

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Bibliographic Details
Published in:Applied physics. A, Materials science & processing Materials science & processing, 2024-09, Vol.130 (9), Article 609
Main Authors: Kang, Shu-ying, Kuang, Fang-guang, Huang, Wei, Zhang, Chuan-zhao, Xu, Yong-qiang
Format: Article
Language:English
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Summary:Ab initio calculations based on density functional theory with the PBEsol method were utilized to examine the influence of hydrogen passivation, vacancies, and dopants on the electronic and magnetic properties of zigzag MgO nanoribbons with a width of w  = 6 (6Z-MgONR). Calculations suggested that the 6Z-MgONR–2H configuration, which lacked magnetism and exhibited metallic characteristics, was the most stable configuration. Herein, this configuration with intrinsic defects and impurities were deeply considered. Finds revealed that individual V Mg and V O vacancies induced magnetic moments of 0.624 μ B and 0 μ B , respectively. The calculated formation energy indicated that the occurrence of a single V Mg was energetically favored than a single V O . Moreover, the three oxygen atoms adjacent to vacancy displayed inconsistent spin polarization directions, resulting in smaller magnetic moments than bulk MgO. Upon the introduction of Li or N impurities, Li Mg under O-rich conditions exhibited the lowest formation energy. This was accompanied by an increase in total magnetic moments to 1.435 μ B , which was significantly higher in the case of Mg vacancy. The corresponding spin-resolved charge density clearly demonstrated that the spin polarization was strongly localized at the right edge passivation of H atoms, with a minor contribution from the O atoms closest to the right edge H atoms. The N O /6Z-MgONR–2H configuration also exhibited total magnetic moments of 1.872 μ B , but it had a substantially higher defect formation energy compared to the Li Mg /6Z-MgONR–2H system.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-024-07787-y