{
  "id": "2502.11543",
  "version": "v2",
  "published": "2025-02-17T08:16:08.000Z",
  "updated": "2025-06-26T17:49:06.000Z",
  "title": "Computational Study of Magnetic Behaviour in Ni-Adsorbed Nb2C-OF MXene using Density Functional Theory",
  "authors": [
    "Zarah Khan",
    "Saleem Ayaz Khan",
    "Ayesha Zaheer",
    "Syed Rizwan"
  ],
  "comment": "9 figures",
  "journal": "Journal of Magnetism and Magnteic Materials, 2025",
  "categories": [
    "cond-mat.mtrl-sci"
  ],
  "abstract": "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= 6eV), Ni-ad-Nb2C-OF electronic band structure is found to be metallic having magnetic moment calculated +1.01516{\\mu}_\\b{eta} showing its non-superconducting and ferromagnetic behaviour. Owing to this magnetic nature, this 2D compound can be used for new upcoming applications such as spintronics and nano magnetic data storage devices.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2025-06-26T17:49:06.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "density functional theory",
      "ni-adsorbed nb2c-of mxene",
      "computational study",
      "magnetic properties",
      "magnetic behaviour"
    ],
    "tags": [
      "journal article"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}