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| Formato: | Preprint |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://arxiv.org/abs/2505.04064 |
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| _version_ | 1866912363604606976 |
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| author | Luitel, Homnath |
| author_facet | Luitel, Homnath |
| contents | The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with adjacent carbon vacancies (NV-centre) leads to stable magnetism in N-doped diamond. The magnitude of the induced magnetic moment increases linearly with increasing number of NV centres in the system. This result explains earlier experimental reports suggesting unconventional magnetism in N-doped pristine diamond. The 2p-orbital electrons of the three carbon atoms adjacent to the vacancy contribute to the magnetic moment in the system. Notably, lone N at the lattice site in diamond system fails to induce any significant moment, whearas the C-vacancy and N-interstitial positions induce magnetic moment in the diamond system. Moreover, the NV-center system has p-type semiconducting characteristics, making it a potential candidate for spintronics applications. To quantify the feasibility of different systems, the magnetic moment, ground state free energy, Fermi energy and defect formation energy were calculated for each structure. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2505_04064 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Magnetic properties of nitrogen doped diamond: A first principles study Luitel, Homnath Materials Science The magnetic and electrical properties of nitrogen doped diamond system have been studied within the framework of a density functional theoretical approach. Spin-polarised calculations reveal that only the nitrogen doped system with adjacent carbon vacancies (NV-centre) leads to stable magnetism in N-doped diamond. The magnitude of the induced magnetic moment increases linearly with increasing number of NV centres in the system. This result explains earlier experimental reports suggesting unconventional magnetism in N-doped pristine diamond. The 2p-orbital electrons of the three carbon atoms adjacent to the vacancy contribute to the magnetic moment in the system. Notably, lone N at the lattice site in diamond system fails to induce any significant moment, whearas the C-vacancy and N-interstitial positions induce magnetic moment in the diamond system. Moreover, the NV-center system has p-type semiconducting characteristics, making it a potential candidate for spintronics applications. To quantify the feasibility of different systems, the magnetic moment, ground state free energy, Fermi energy and defect formation energy were calculated for each structure. |
| title | Magnetic properties of nitrogen doped diamond: A first principles study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2505.04064 |