2013年2月
Wide-range photoabsorption cross-sections of simple metals: large basis-set OPW calculations for sodium
JOURNAL OF PHYSICS-CONDENSED MATTER
- 巻
- 25
- 号
- 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
- ID情報
-
- DOI : 10.1088/0953-8984/25/6/065505
- ISSN : 0953-8984
- Web of Science ID : WOS:000313950600009