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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

REFERENCES

1. Shen, Y. R., The Principles of Nonlinear Optics (Wiley, New York 1984).Google Scholar
2. Luppi, E., Hübener, H., and Véniard, V., Phys. Rev. B 82, 235201 (2010).Google Scholar
3. Onida, G., Reining, L., and Rubio, A., Rev. Mod. Phys. 74, 601 (2002).Google Scholar
4. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors http://www.abinit.org.Google Scholar
5. Hübener, H., Luppi, E., and Véniard, V., Phys. Rev. B 83, 115205 (2011).Google Scholar
6. Limpijumnong, S., Lambrecht, W. R. L. and Segall, B., Phys. Rev. B 60 8087 (1999).Google Scholar
7. MacKinnon, A. in Numerical Data and Functional Relationships in Science and Technology, edited by Madelung, O. Landolt-Börnstein New series, Group II, Vol. 17, Pt. H (Springer, Berlin, 1985).Google Scholar
8. Zhu, X. and Louie, S. G., Phys. Rev. B 43, 14142 (1991).Google Scholar
9. http://refractiveindex.info/?group=CRYSTALS&material=GaP Google Scholar
10. Kato, K., Applied Optics 36, 2506 (1997).Google Scholar
11. Levine, B. F. end Bethea, C. G., Appl. Phys. Lett. 20, 272 (1972).Google Scholar
12. Dmitriev, V.G., Gurzadyan, C.G. and Nikogosyan, D.N., Handbook of Nonlinear Optical Crystals (Springer-Verlag, Berlin, 1991).Google Scholar