We present a general scheme for the computation of the time-dependent (TD) quadratic susceptibility (chi((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 chi((2)) includes self-consistent local-field effects, and is a simple function of the linear response of the system. We compute the static chi((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 chi((2)) for second-harmonic generation using TD-LDA.
Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors
Dal Corso, Andrea;
1996-01-01
Abstract
We present a general scheme for the computation of the time-dependent (TD) quadratic susceptibility (chi((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 chi((2)) includes self-consistent local-field effects, and is a simple function of the linear response of the system. We compute the static chi((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 chi((2)) for second-harmonic generation using TD-LDA.File | Dimensione | Formato | |
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PhysRevB.53.15638.1996.pdf
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