X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core--hole interaction

X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core--hole interaction

Ab initio calculation of the XANSE/ELNES spectra for {alpha} quartz and stishovite were carried out using a large-supercell approach that includes the electron--core--hole interaction. Excellent agreements with experimental spectra were obtained for Si--K, Si--L{sub 2,3}, and O--K edges. The usual i...

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Veröffentlicht in:Applied physics letters 2001-06, Vol.78 (24)
Hauptverfasser: Mo, Shang-Di, Ching, W. Y.
Format: Artikel
Sprache:eng
Schlagworte:
ABSORPTION
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
QUARTZ
SPECTRA
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Zusammenfassung:Ab initio calculation of the XANSE/ELNES spectra for {alpha} quartz and stishovite were carried out using a large-supercell approach that includes the electron--core--hole interaction. Excellent agreements with experimental spectra were obtained for Si--K, Si--L{sub 2,3}, and O--K edges. The usual interpretation using orbital-resolved local density of states in the conduction band is unsatisfactory.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.1378311