2016/10/31 by Chi‐Cheng Lee, Chi-Cheng Lee, Jun Yoshinobu +9 · 15 citations
Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Atomic orbital #Atomic physics #Binding energy #Density functional theory #Electron #Excitation #Graphene research and applications #Ground state #Nuclear magnetic resonance #Physics #Quantum mechanics #Silicene #Spectral line #Topological Materials and Phenomena #X-ray photoelectron spectroscopy #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.95.115437
published in Physical review. B./Physical review. B 95(11) (American Physical Society) · 8 pages, 3 figures, 3 tables
arxiv created 2017/03/03 · openalex publication_date 2017/03/28 · arxiv updated 2017/03/31 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 \mathrm\ensuremathΔ self-consistent field (\mathrm\ensuremathΔSCF) 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.