Search citation statements
Paper Sections
Citation Types
Year Published
Publication Types
Relationship
Authors
Journals
'sur-Yvette') (a) and Lubaratoire de Physique du Solide, associi uu C.N.R.S., Liniversitk Puris Sud, 0rsu.v') ( b ) Core Hole Effect on the XAS Si K Edge Shape in a-Quartz F. JOLLET (a) and C. NOGUERA (b) Thc role of the core hole effect on the Si K X-ray absorption spectrum of a-quartz is established thanks to two electronic structure calculations: 1. a self-consistent band structure approach at ambient pressure and under hydrostatic pressure, that accounts for the gap and the valence band shape, and that provides thc empty density of states of cc-quartz, is shown to be unable to reproduce the experimental Si K cdge shape; 2. on the opposite, a self-consistent embedded cluster calculation, which allows to include thc effect of thc core hole yields a local p density of states on an excited silicon atom which compares satisfactorily with the experimental spectrum.Le r d e du trou de coeur sur le spectre d'absorption de rayons X au seuil Si K dans le quartz cc a ete etabli grrice ri deux calculs de structure electronique: 1. une approchc de structure de bandc auto-coherente B la pression ambiante et sous contrainte hydrostatique, qui rend compte dc la largeur dc la bande interdite et de la forme de la bande de valence, et qui fournit la densitt. d'etats vides du quartz a, ne permet pas cependant de reproduire la forme du seuil experimental Si K, 2. au contraire, un calcul d'agrtgat plonge auto-coherent, qui prend en compte l'effet du trou de coeur, conduit a une densite d'etats locale p sur un atome de silicium excite qui est en accord satisfaisant avec le spectre ex phimental.
'sur-Yvette') (a) and Lubaratoire de Physique du Solide, associi uu C.N.R.S., Liniversitk Puris Sud, 0rsu.v') ( b ) Core Hole Effect on the XAS Si K Edge Shape in a-Quartz F. JOLLET (a) and C. NOGUERA (b) Thc role of the core hole effect on the Si K X-ray absorption spectrum of a-quartz is established thanks to two electronic structure calculations: 1. a self-consistent band structure approach at ambient pressure and under hydrostatic pressure, that accounts for the gap and the valence band shape, and that provides thc empty density of states of cc-quartz, is shown to be unable to reproduce the experimental Si K cdge shape; 2. on the opposite, a self-consistent embedded cluster calculation, which allows to include thc effect of thc core hole yields a local p density of states on an excited silicon atom which compares satisfactorily with the experimental spectrum.Le r d e du trou de coeur sur le spectre d'absorption de rayons X au seuil Si K dans le quartz cc a ete etabli grrice ri deux calculs de structure electronique: 1. une approchc de structure de bandc auto-coherente B la pression ambiante et sous contrainte hydrostatique, qui rend compte dc la largeur dc la bande interdite et de la forme de la bande de valence, et qui fournit la densitt. d'etats vides du quartz a, ne permet pas cependant de reproduire la forme du seuil experimental Si K, 2. au contraire, un calcul d'agrtgat plonge auto-coherent, qui prend en compte l'effet du trou de coeur, conduit a une densite d'etats locale p sur un atome de silicium excite qui est en accord satisfaisant avec le spectre ex phimental.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.