Single-particle excitation of core states in epitaxial silicene

Chi-Cheng Lee, Jun Yoshinobu, Kozo Mukai, Shinya Yoshimoto, Hiroaki Ueda, Rainer Friedlein, Antoine Fleurence, Yukiko Yamada-Takamura, and Taisuke Ozaki
Phys. Rev. B 95, 115437 – Published 28 March 2017

Abstract

Recent studies of core-level x-ray photoelectron spectroscopy (XPS) spectra of silicene on ZrB2(0001) were found to be inconsistent with the density of states (DOS) of a planar-like structure that has been proposed as the ground state by density functional theory (DFT). To resolve the discrepancy, a reexamination of the XPS spectra and direct theoretical access of accurate single-particle excitation energies are desired. By analyzing the XPS data using symmetric Voigt functions, different binding energies and their sequence of Si 2p orbitals can be assigned from previously reported ones where asymmetric pseudo-Voigt functions are adopted. Theoretically, we have adopted an approach developed very recently, which follows the sophisticated Δ self-consistent field (ΔSCF) methods, to study the single-particle excitation of core states. In the calculations, each single-particle energy and the renormalized core-hole charge density are calculated straightforwardly via two SCF calculations. By comparing the results, the theoretical core-level absolute binding energies including the splitting due to spin-orbit coupling are in good agreement with the observed high-resolution XPS spectra. The good agreement not only resolves the puzzling discrepancy between experiment and theory (DOS) but also advocates the success of DFT in describing many-body interactions of electrons at the surface.

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  • Received 12 October 2016
  • Revised 28 February 2017

DOI:https://doi.org/10.1103/PhysRevB.95.115437

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Chi-Cheng Lee1, Jun Yoshinobu1, Kozo Mukai1, Shinya Yoshimoto1, Hiroaki Ueda1, Rainer Friedlein2,*, Antoine Fleurence2, Yukiko Yamada-Takamura2, and Taisuke Ozaki1

  • 1Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan
  • 2School of Materials Science, Japan Advanced Institute of Science and Technology (JAIST), 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan

  • *Present address: Meyer Burger (Germany) AG, An der Baumschule 6-8, 09337 Hohenstein-Ernstthal, Germany.

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Issue

Vol. 95, Iss. 11 — 15 March 2017

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