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Density-Functional Theory of the nonlinear optical susceptibility: application to cubic semiconductors

Andrea Dal Corso·Francesco Mauri·Angel Rubio
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Abstract

We present a general scheme for the computation of the time dependent (TD) quadratic susceptibility ($χ^{(2)}$) of an extended insulator obtained by applying the `$2n+1$' theorem to the action functional as defined in TD density functional theory. The resulting expression for $χ^{(2)}$ includes self-consistent local-field effects, and is a simple function of the linear response of the system. We compute the static $χ^{(2)}$ of nine III-V and five II-VI semiconductors using the local density approximation(LDA) obtaining good agreement with experiment. For GaP we also evaluate the TD $χ^{(2)}$ for second harmonic generation using TD-LDA.

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Andrea Dal Corso, Francesco Mauri, Angel Rubio. 1995-08-07. Density-Functional Theory of the nonlinear optical susceptibility: application to cubic semiconductors. https://arxiv.org/abs/mtrl-th/9508006

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