TY - JOUR
KW - paper
KW - photoemission
KW - optical absorption
KW - electron energy-loss spectroscopy
KW - time-dependent density-functional theory
KW - ab initio electronic spectra
AU - L. Dash
AU - Fabien Bruneval
AU - Trinite V
AU - N Vast
AU - Lucia Reining
AB - 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.
BT - Comp. Mat. Science
CY - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
DA - JAN
DO - 10.1016/j.commatsci.2005.09.010
M1 - 3
N1 - International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2004), Athens, GREECE, NOV 19-23, 2004
N2 - 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.
PB - ELSEVIER SCIENCE BV
PP - PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
PY - 2007
SP - 482
EP - 493
T2 - Comp. Mat. Science
TI - Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO(2)and cuprous oxide Cu2O
UR - http://dx.doi.org/10.1016/j.commatsci.2005.09.010
VL - 38
ER -