Premium
Core Hole Effect on the XAS Si K Edge Shape in α‐Quartz
Author(s) -
Jollet F.,
Noguera C.
Publication year - 1993
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221790222
Subject(s) - hydrostatic pressure , quartz , silicon , x ray absorption spectroscopy , excited state , core (optical fiber) , enhanced data rates for gsm evolution , materials science , atomic physics , atom (system on chip) , absorption spectroscopy , molecular physics , chemistry , optics , physics , optoelectronics , telecommunications , computer science , composite material , thermodynamics , embedded system
The role of the core hole effect on the Si K X‐ray absorption spectrum of α‐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 the empty density of states of α‐quartz, is shown to be unable to reproduce the experimental Si K edge shape; 2. on the opposite, a self‐consistent embedded cluster calculation, which allows to include the effect of thc core hole yields a local p density of states on an excited silicon atom which compares satisfactorily with the experimental spectrum.