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

TitleElectronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O
Publication TypePalaiseau Article
Acknowledgements

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Author Address

Dash, LK (Reprint Author), Ecole Polytech, CNRS, CEA, UMR 7642,Lab Solides Irradies, F-91128 Palaiseau, France. Ecole Polytech, CNRS, CEA, UMR 7642,Lab Solides Irradies, F-91128 Palaiseau, France.

DOI10.1016/j.commatsci.2005.09.010
Dash, LK, Bruneval, F, Trinite, V, Vast, N, Reining, L
Year of Publication2007
JournalComp. Mat. Science
Volume38
URLhttp://dx.doi.org/10.1016/j.commatsci.2005.09.010
Keywordspaper, 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.

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