TY - JOUR
KW - optical properties
KW - simulation
KW - semiconducting
AU - Eleonora Luppi
AU - Hannes Hübener
AU - Matteo Bertocchi
AU - Elena Degoli
AU - Stefano Ossicini
AU - Valérie Véniard
AB - We developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the \textquotedblleftlong-range\textquotedblright kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.
BT - MRS Spring Meeting Proceedings
DO - 10.1557/opl.2011.789
N2 - We developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the \textquotedblleftlong-range\textquotedblright kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.
PY - 2011
T2 - MRS Spring Meeting Proceedings
TI - Second-Harmonic Generation Spectroscopy from Time-dependent Density-Functional Theory
UR - http://journals.cambridge.org/article_S1946427411007895
VL - 1370
ER -