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Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory

Published online by Cambridge University Press:  01 June 2011

E. Luppi ,
H. Hübener ,
M. Bertocchi ,
E. Degoli ,
S. Ossicini  and
V. Véniard
E. Luppi
Affiliation:
Laboratoire des Solides Irradiés, Ecole Polytechnique, 91128 Palaiseau, France. Department of Chemistry, University of California, Berkeley CA, 94720, U.S.A. (current affiliation).
H. Hübener
Affiliation:
Laboratoire des Solides Irradiés, Ecole Polytechnique, 91128 Palaiseau, France. Department of Materials, University of Oxford, Parks Road, Oxford, OX (current affiliation).
M. Bertocchi
Affiliation:
Laboratoire des Solides Irradiés, Ecole Polytechnique, 91128 Palaiseau, France. Department of Physics, University of Modena and Reggio Emilia, 41125 Modena, Italy.
E. Degoli
Affiliation:
Department of Physics, University of Modena and Reggio Emilia, 41125 Modena, Italy.
S. Ossicini
Affiliation:
Department of Physics, University of Modena and Reggio Emilia, 41125 Modena, Italy.
V. Véniard
Affiliation:
Laboratoire des Solides Irradiés, Ecole Polytechnique, 91128 Palaiseau, France.
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Abstract

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 “long-range” kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.

Keywords

optical propertiessimulationsemiconducting
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1370: Symposium YY – Computational Semiconductor Materials Science , 2011 , mrss11-1370-yy02-08
Copyright
Copyright © Materials Research Society 2011

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References

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