Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O
Title | Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O |
Publication Type | Palaiseau Article |
Acknowledgements | To be filled in |
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. |
DOI | 10.1016/j.commatsci.2005.09.010 |
Dash, LK, Bruneval, F, Trinite, V, Vast, N, Reining, L | |
Publisher | ELSEVIER SCIENCE BV |
Year of Publication | 2007 |
Journal | Comp. Mat. Science |
Volume | 38 |
Type of Work | Proceedings Paper |
URL | http://dx.doi.org/10.1016/j.commatsci.2005.09.010 |
Keywords | paper, photoemission; optical absorption; electron energy-loss spectroscopy; time-dependent density-functional theory; ab initio electronic spectra |
Pagination | 482-493 |
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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