Core-hole effects on energy-loss near-edge structure

• Published in: Ultramicroscopy Vol. 86; no. 3; pp. 355 - 362
• Main Authors: Duscher, G., Buczko, R., Pennycook, S.J., Pantelides, S.T.
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Amsterdam Elsevier B.V 01.02.2001; Elsevier Science
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Core-hole; EELS; Electron and ion emission by liquids and solids; impact phenomena; Electron density of states and band structure of crystalline solids; Electron energy loss spectroscopy; Electron states; Electronic structure calculations; ELNES; ENERGY LOSSES; Exact sciences and technology; HOLES; Impact phenomena (including electron spectra and sputtering); MATERIALS SCIENCE; MATERIALS TESTING; MORPHOLOGY; Other electron-impact emission phenomena; Other inorganic compounds; Physics; 71.20.−b; 044; 61.10.Ht Subject index terms: 010; ELNES; EELS; Core-hole; 71.15.Ap; 71.15.Hx; Electronic structure calculations; Electronic structure; EEL spectroscopy; X-ray absorption spectra; Silicon oxides; Theoretical study; Magnesium oxides; Silicon carbides; Binary compounds; Silicon
• ISSN: 0304-3991; 1879-2723
• DOI: 10.1016/S0304-3991(00)00126-1

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, SiO 2, MgO, and SiC. 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.