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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

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) FeSi 2 and CoSi 2 , the metal atoms tend to penetrate into the silicene layer. While CoSi 2 is non-magnetic, FeSi 2 exhibits a total magnetic moment of 2.21 μ B /cell. Upon the examination of 2D MSi 6 , 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 CrSi 6 , MnSi 6 , and FeSi 6 possesses different levels of total magnetization (4.01, 5.18, and 2.00 μ B /cell, respectively). The absolute magnetization given by AFM MSi 6 structures varies in the range of 5.33-5.84 μ B /cell. A direct band gap in AFM MnSi 6 (0.2 eV) is predicted, while the metastable FM FeSi 6 structure has a wider band gap (0.85 eV). Interestingly, there are superexchange interactions between metal atoms in the MSi 6 systems, which result in the AFM alignments.

Original languageEnglish
Article number135301
JournalJournal of Physics Condensed Matter
Volume28
Issue number13
DOIs
Publication statusPublished - 2016 Mar 4

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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