1 Ocak 2021 Dergi makalesi Açık Erişim

Abdullahi, Yusuf Zuntu; Vatansever, Zeynep Demir; Ersan, Fatih; Akinci, Umit; Akturk, Olcay Uzengi; Akturk, Ethem

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{
  "DOI": "10.1039/d0cp05802e", 
  "abstract": "Transition metal boro-carbide (TM2BC) structures crystallize in the layered orthorhombic structure in their bulk phases. In this study, however, we find that TM2BC (TM = Cr, Mn) prefer a tetragonal (t) crystal structure in their monolayer phases due to the occurrence of strong sp(2) bonds between the metal and B/C atoms instead of sp(3) + sp(2) bonds which exist in the orthorhombic phase. The calculated energy difference between the orthorhombic and the tetragonal structures based on density functional theory (DFT) is more than 1 eV per unit cell. In addition, t-Cr2BC and t-Mn2BC monolayers are dynamically and thermally stable with their magnetic metal electronic structures. For further investigations, we combine our DFT calculations with the Monte Carlo simulations and find that both t-TM2BC monolayers show ferromagnetic properties. The calculated Curie temperatures are 846 K and 128 K for t-Cr2BC and t-MnBC sheets, respectively. In addition, we examine the magnetic anisotropy energies (MAE) of t-TM2BC monolayers and find that both structures prefer out-of-plane as the easy axis magnetization direction and the applied electric field can easily modulate the MAE of the monolayers. Our theoretical calculations reveal that t-TM2BC (TM = Cr, Mn) sheets have great potential for the future design of controllable spintronic devices with their tunable MAE properties.", 
  "author": [
    {
      "family": "Abdullahi", 
      "given": " Yusuf Zuntu"
    }, 
    {
      "family": "Vatansever", 
      "given": " Zeynep Demir"
    }, 
    {
      "family": "Ersan", 
      "given": " Fatih"
    }, 
    {
      "family": "Akinci", 
      "given": " Umit"
    }, 
    {
      "family": "Akturk", 
      "given": " Olcay Uzengi"
    }, 
    {
      "family": "Akturk", 
      "given": " Ethem"
    }
  ], 
  "container_title": "PHYSICAL CHEMISTRY CHEMICAL PHYSICS", 
  "id": "238880", 
  "issue": "10", 
  "issued": {
    "date-parts": [
      [
        2021, 
        1, 
        1
      ]
    ]
  }, 
  "page": "6107-6115", 
  "title": "Ferromagnetic TM2BC (TM = Cr, Mn) monolayers for spintronic devices with high Curie temperature", 
  "type": "article-journal", 
  "volume": "23"
}