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|
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.
|Dash, LK, Bruneval, F, Trinite, V, Vast, N, Reining, L|
|Year of Publication||2007|
|Journal||Comp. Mat. Science|
|Keywords||paper, photoemission; optical absorption; electron energy-loss spectroscopy; time-dependent density-functional theory; ab initio electronic spectra|
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.