A theoretical investigation of hyperpolarizability for small Ga(n)As(m) (n + m = 4-10) clusters

The Journal of Chemical Physics
Y-Z LanF-F Li

Abstract

In this paper, the second and third order polarizabilities of small Ga(n)As(m) (n + m=4-10) clusters are systematically investigated using the time dependent density functional theory (TDDFT)6-311+G* combined with the sum-over-states method (SOSTDDFT6-311+G*). For the static second order polarizabilities, the two-level term (beta(vec.2)) makes a significant contribution to the beta(vec) for all considered Ga(n)As(m) clusters except for the Ga3As4 cluster. And, for the static third order polarizabilities, the positive channel (gamma(II)) makes a larger contribution to gamma(tot) than the negative channel (gamma(I)). Similar to the cubic GaAs bulk materials, the small Ga(n)As(m) cluster assembled materials exhibit large second order (1 x 10(-6) esu) and third order susceptibilities (5 x 10(-11) esu). The dynamic behavior of beta(-2omega; omega, omega) and gamma(-3omega; omega, omega, omega) show that the small Ga(n)As(m) cluster will be a good candidate of nonlinear optical materials due to the avoidance of linear resonance photoabsorption.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·R Schäfer, J A Becker
Jan 15, 1990·Physical Review. B, Condensed Matter·D J Moss van Driel HM
Apr 15, 1992·Physical Review. B, Condensed Matter·M Z Huang, W Y Ching
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Nov 6, 1995·Physical Review Letters·P C OharaW M Gelbart
Jan 15, 1996·Physical Review Letters·R SchäferJ A Becker

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Citations

Apr 28, 2007·The Journal of Chemical Physics·George MaroulisClaude Pouchan
Apr 17, 2008·The Journal of Chemical Physics·G L GutsevC W Bauschlicher
Dec 17, 2015·The Journal of Chemical Physics·Luan FeitozaTertius L Fonseca
Oct 7, 2008·The Journal of Physical Chemistry. a·G L GutsevC W Bauschlicher

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