TITLE

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

AUTHOR(S)
Mo, Shang-Di; Ching, W. Y.
PUB. DATE
June 2001
SOURCE
Applied Physics Letters;6/11/2001, Vol. 78 Issue 24, p3809
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Ab initio calculation of the XANSE/ELNES spectra for α 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. © 2001 American Institute of Physics.
ACCESSION #
4710588

 

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