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Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O

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  • Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O
Author
L. Dash
Fabien Bruneval
Trinite V
N Vast
Lucia Reining
Keywords
paper
photoemission
optical absorption
electron energy-loss spectroscopy
time-dependent density-functional theory
ab initio electronic spectra
Abstract

We address the question of the prediction and interpretation of experimental spectra obtained by the excitation of valence electrons, such as valence photoemission spectra, Bremsstrahlung isochromat spectra (BIS), electron energy-loss spectra (EELS) or absorption spectra using ab initio methods. We discuss which levels of theory are appropriate for which experiment, from ground-state density-functional calculations to the random phase approximation and time-dependent density-functional methods, and also discuss many body effects in the quasiparticle framework. We show applications of these methods to three different transition-metal oxide systems: ZrO2, TiO2 and Cu2O. (c) 2006 Elsevier B.V. All rights reserved.

Year of Publication
2007
Journal
Comp. Mat. Science
Volume
38
Number of Pages
482-493
Date Published
JAN
URL
http://dx.doi.org/10.1016/j.commatsci.2005.09.010
DOI
10.1016/j.commatsci.2005.09.010
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