First-principles modeling of 3d-transition-metal-atom adsorption on silicene: A linear-response DFT + U approach

Hung M. Le, Tan Tien Pham, Thach S. Dinh, Yoshiyuki Kawazoe, Duc Nguyen-Manh

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16 Citations (Scopus)


By employing DFT + U calculations with the linear response method, we investigate the interactions between various 3d transition-metal atoms (Cr, Mn, Fe, Co) and silicene. In the cases of two-dimensional (2D) FeSi2 and CoSi2, the metal atoms tend to penetrate into the silicene layer. While CoSi2 is non-magnetic, FeSi2 exhibits a total magnetic moment of 2.21 μ B/cell. Upon the examination of 2D MSi6, a trend in anti-ferromagnetic (AFM) favorability in the z-direction is observed according to our DFT + U calculations. In the ferromagnetic (FM) states (less stable), each primary unit cell of CrSi6, MnSi6, and FeSi6 possesses different levels of total magnetization (4.01, 5.18, and 2.00 μ B/cell, respectively). The absolute magnetization given by AFM MSi6 structures varies in the range of 5.33-5.84 μ B/cell. A direct band gap in AFM MnSi6 (0.2 eV) is predicted, while the metastable FM FeSi6 structure has a wider band gap (0.85 eV). Interestingly, there are superexchange interactions between metal atoms in the MSi6 systems, which result in the AFM alignments.

Original languageEnglish
Article number135301
JournalJournal of Physics Condensed Matter
Issue number13
Publication statusPublished - 2016 Mar 4


  • DFT + U
  • linear response
  • silicone
  • transition metal

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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