論文

査読有り
2013年2月

Wide-range photoabsorption cross-sections of simple metals: large basis-set OPW calculations for sodium

JOURNAL OF PHYSICS-CONDENSED MATTER
  • Hikaru Kitamura

25
6
開始ページ
65505
終了ページ
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1088/0953-8984/25/6/065505
出版者・発行元
IOP PUBLISHING LTD

Photoabsorption cross-sections of simple metals are formulated through a solid-state band theory based on the orthogonalized-plane-wave (OPW) method in Slater's local-exchange approximation, where interband transitions of core and conduction electrons are evaluated up to the soft x-ray regime by using large basis sets. The photoabsorption cross-sections of a sodium crystal are computed for a wide photon energy range from 3 to 1800 eV. It is found that the numerical results reproduce the existing x-ray databases fairly well for energies above the L-2,L-3-edge (31 eV), verifying a consistency between solid-state and atomic models for inner-shell photoabsorption; additional oscillatory structures in the present spectra manifest solid-state effects. Our computed results in the vacuum ultraviolet regime (6-30 eV) are also in better agreement with experimental data compared to earlier theories, although some discrepancies remain in the range of 20-30 eV. The influence of the core eigenvalues on the absorption spectra is examined.

リンク情報
DOI
https://doi.org/10.1088/0953-8984/25/6/065505
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000313950600009&DestApp=WOS_CPL
ID情報
  • DOI : 10.1088/0953-8984/25/6/065505
  • ISSN : 0953-8984
  • Web of Science ID : WOS:000313950600009

エクスポート
BibTeX RIS