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Computational study of magnetic behaviour in Ni-adsorbed Nb2C-OF MXene using density functional theory
| Citace: |
KHAN, Z.; KHAN, SA.; ZAHEER, A.; RIZWAN, S. Computational study of magnetic behaviour in Ni-adsorbed Nb2C-OF MXene using density functional theory. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2025, roč. 629, č. OCT 1 2025, s. nestránkováno. ISSN 0304-8853.
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| Druh: | ČLÁNEK |
| Jazyk publikace: | eng |
| Anglický název: | Computational study of magnetic behaviour in Ni-adsorbed Nb2C-OF MXene using density functional theory |
| Rok vydání: | 2025 |
| Autoři: | Zarah Khan , Saleem Ayaz Khan MSc., Ph.D. , Ayesha Zaheer , Syed Rizwan |
| Abstrakt EN: | Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface functionalization can initiate both the spin-polarization and magnetic properties in these materials. Density functional theory (DFT) is used to determine the electric, magnetic properties along with the electronic structures and stability of synthesized two-dimensional materials. This work describes the magnetic properties of Ni-ad-Nb2C-OF MXene. The study focuses on the computational approach based first principal calculation providing insight onto the magnetic properties of adsorbed compound and comparing it with pristine Nb2C-OF MXene. The pristine Nb2C-OF and Ni-ad-Nb2C-OF structures are simulated and optimized using Wien2k software. Using exchange-correlational functionals; spin-GGA and spin-GGA + U (for Nickel U = 6 eV), Ni-ad-Nb2C-OF electronic band structure is found to be metallic having magnetic moment calculated + 1.01516 ?? showing its non-superconducting and ferromagnetic properties. Owing to this magnetic properties, this 2D compound holds potential for emerging applications in spintronics and nanoscale magnetic data storage technologies. |
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