First-Principles Study of Silicon-Embedded Ni(110)

  • Fukuda T.
    Department of Physical Electronics and Informatics, Graduate School of Engineering, Osaka City University
  • Kishida I.
    Department of Mechanical and Physical Engineering, Graduate School of Engineering, Osaka City University

Abstract

<p>First-principles total energy calculations were performed to investigate stable atomic structures for the displacive adsorption of silicon on the Ni(110) surface. Gibbs free energies were compared for 0-4 silicon atoms embedded into the top layer in a 2×2 unit for the Ni(110) surface. When a half monolayer of Si was embedded, the p(1×2) structure had the lowest energy, and the c(2×2) structure had only 13 meV/1×1 higher energy than the p(1×2) structure. By extending to a 4×2 unit, the c(4×2) structures had almost the same energy with the p(1×2) structure. Alternating Si-Ni chains along the close-packed [1-10] row play an essential role to stabilize these structures. Si and Ni are alternatively aligned in separate [1-10] rows forming a p(2×1) structure, which had 276 meV/1 1 higher energy than the p(1×2) structure. For the p(2×1) structure, unique one-dimensional electronic bands derived by the Si-3s states were formed along the [1-10] direction. [DOI: 10.1380/ejssnt.2017.96]</p>

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