First-principles ultraviolet and x-ray spectra over broad ranges

被引：8

作者：

Shirley, EL ^{[1
]}

Soininen, JA ^{[1
]}

Rehr, JJ ^{[1
]}

机构：

[1] Natl Inst Stand & Technol, Opt Technol Div, Gaithersburg, MD 20899 USA

来源：

OPTICAL CONSTANTS OF MATERIALS FOR UV TO X-RAY WAVELENGTHS | 2004年 / 5538卷

关键词：

BeO; Bethe-Salpeter; first-principles; LiF; MgO; optical constants; Si; x-ray absorption spectrum;

D O I：

10.1117/12.564301

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

We discuss a first-principles method to compute electronic optical excitation spectra of solids over energy ranges varying from 20 eV to 70 eV. We discuss the principal components of the method that is used, which centers around solving the coupled electron-hole Bethe-Salpeter equation. Results are presented for the 1s edge of Si in silicon and F in LiF, as well as valence excitation spectra of BeO and MgO. We conclude by noting areas for future improvement.

引用

页码：125 / 137

页数：13

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