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

Authors
Mo, SD Ching, WY
Citation
Sd. Mo et Wy. Ching, X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core-hole interaction, APPL PHYS L, 78(24), 2001, pp. 3809-3811
Citations number
23
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
APPLIED PHYSICS LETTERS
ISSN journal
00036951 → ACNP
Volume
78
Issue
24
Year of publication
2001
Pages
3809 - 3811
Database
ISI
SICI code
0003-6951(20010611)78:24<3809:XANSIA>2.0.ZU;2-U
Abstract
Ab initio calculation of the XANSE/ELNES spectra for alpha quartz and stish ovite were carried out using a large-supercell approach that includes the e lectron-core-hole interaction. Excellent agreements with experimental spect ra were obtained for Si-K, Si-L-2,L-3. and O-K edges. The usual interpretat ion using orbital-resolved local density of states in the conduction band i s unsatisfactory. (C) 2001 American Institute of Physics.