教師資料查詢 | 類別: 期刊論文 | 教師: 李啟正 LEE, CHI-CHENG (瀏覽個人網頁)

標題:Single-particle excitation of core states in epitaxial silicene
學年105
學期2
出版(發表)日期2017/03/28
作品名稱Single-particle excitation of core states in epitaxial silicene
作品名稱(其他語言)
著者Chi-Cheng Lee; Jun Yoshinobu; Kozo Mukai; Shinya Yoshimoto; Hiroaki Ueda; Rainer Friedlein; Antoine Fleurence; Yukiko Yamada-Takamura; Taisuke Ozaki
單位
出版者
著錄名稱、卷期、頁數Phys. Rev. B 95(11), p.115437
摘要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 sophisticatedΔ 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.
關鍵字
語言英文
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式,電子版
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