Journal
ULTRAMICROSCOPY
Volume 86, Issue 3-4, Pages 355-362Publisher
ELSEVIER
DOI: 10.1016/S0304-3991(00)00126-1
Keywords
electronic structure calculations; core-hole; ELNES; EELS
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We present first-principles electron energy-loss near-edge structure calculations that incorporate electron-hole interactions and are in excellent agreement with experimental data obtained with X-ray absorption spectroscopy (XAS) and electron energy-loss spectroscopy (EELS). The superior energy resolution in XAS spectra and the new calculations make a compelling case that core-hole effects dominate core-excitation edges of the materials investigated: Si, SiO2, MgO, and SIG. These materials differ widely in the dielectric constant leading to the conclusion that core-hole effects dominate all core-electron excitation spectra in semiconductors and insulators. The implications of the importance of core-holes for simulations of core-electron excitation spectra at interfaces will be discussed. (C), 2001 Elsevier Science B.V. All rights reserved.
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