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A density functional theory study of magnetic transition in MnO2 adsorbed vanadium carbide (V2C) MXene
| Citace: |
FATIMA, M.; KHAN, SA.; RIZWAN, S. A density functional theory study of magnetic transition in MnO2 adsorbed vanadium carbide (V2C) MXene. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2025, roč. 614, č. FEB 15 2025, s. nestránkováno. ISSN 0304-8853.
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| Druh: | ČLÁNEK |
| Jazyk publikace: | eng |
| Anglický název: | A density functional theory study of magnetic transition in MnO2 adsorbed vanadium carbide (V2C) MXene |
| Rok vydání: | 2025 |
| Autoři: | Mahjabeen Fatima , Saleem Ayaz Khan MSc., Ph.D. , Syed Rizwan |
| Abstrakt EN: | The work reports nonmagnetic behavior (0.04 mu B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO2 adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of V2C-OF and MnO2@V2C-OF MXene. The MXene, which is derived from the exfoliation of its parent V2AlC MAX phase, shows a good potential to be a ferromagnetic when MnO2 is adsorbed on it. The V2C MXene and MnO2 adsorbed V2C MXene were successfully synthesized, as characterized using X-ray diffraction, showing an increased c-lattice parameter from 22.6 & Aring; to 27.2 & Aring; after MnO2 adsorption. The DFT study confirmed that MnO2 adsorbed V2C MXene changed from nonmagnetic (in V2C MXene) to a strong ferromagnetic with a magnetic moment of 4.48 mu B for Mn adsorbed V2C-OF MXene. The current work is a step-forward towards understanding of magnetism in two-dimensional materials for future 2D spintronics. |
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