Ab initio study of the nonlinear optics of III-V semiconductors in the terahertz regime

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Eric Roman,¹ Jonathan R. Yates,^1,2 Marek Veithen,³ David Vanderbilt,⁴ and Ivo Souza^1,2
¹Department of Physics, University of California, Berkeley, California 94720, USA
²Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
³Département de Physique, Université de Liège, B-5, B-4000 Sart-Tilman, Belgium
⁴Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

Received 29 August 2006; published 11 December 2006

Wecompute from first principles the infrared dispersion of the nonlinearsusceptibility chi ⁽²⁾ in zinc-blende semiconductors. At terahertz frequencies the nonlinearsusceptibility depends not only on the purely electronic response chi <sub>[infinity]</sub><sup>(2)</sup> ,but also on three other parameters C₁, C₂, and C₃describing the contributions from ionic motion. They relate to theTO Raman polarizability, the second-order displacement-induced dielectric polarization, and thethird-order lattice potential. Contrary to previous theory, we find thatmechanical anharmonicity (C₃) dominates over electrical anharmonicity (C₂), which isconsistent with recent experiments on GaAs. We predict that thesharp minimum in the intensity of second-harmonic generation recently observedfor GaAs between omega _TO/2 and omega _TO does not occur forseveral other III-V compounds.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.74.245204
DOI:	10.1103/PhysRevB.74.245204
PACS:	78.30.Fs; 71.36.+c; 78.20.Jq; 42.65.An 78.30.Fs Infrared and Raman spectra in III–V and II–VI semiconductors 71.36.+c Polaritons including photon–phonon and photon–magnon interactions 78.20.Jq Electrooptical effects (bulk materials/thin films) 42.65.An Nonlinear optical susceptibility, hyperpolarizability YEAR: 2006
KEYWORDS:	gallium arsenide, III-V semiconductors, ab initio calculations, Raman spectra, dielectric polarisation, harmonic generation, nonlinear optical susceptibility

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