X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core{endash}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{endash}core{endash}hole interaction. Excellent agreements with experimental spectra were obtained for Si{endash}K, Si{endash}L{sub 2,3}, and O{endash}K edges. The usual interpretation using orbital-resolved local density of states in the conduction band is unsatisfactory. {copyright} 2001 American Institute of Physics.
- Sponsoring Organization:
- (US)
- OSTI ID:
- 40204290
- Journal Information:
- Applied Physics Letters, Vol. 78, Issue 24; Other Information: DOI: 10.1063/1.1378311; Othernumber: APPLAB000078000024003809000001; 003124APL; PBD: 11 Jun 2001; ISSN 0003-6951
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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