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.
Keywords
SemiconductorPhysicsQuadratic equationDensity functional theoryComputationQuantum mechanicsSimple (philosophy)Function (biology)Nonlinear systemCondensed matter physicsMathematical physicsMathematics
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Publication Info
- Year
- 1996
- Type
- article
- Volume
- 53
- Issue
- 23
- Pages
- 15638-15642
- Citations
- 110
- Access
- Closed
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Cite This
Andrea Dal Corso,
Francesco Mauri,
Ángel Rubio
(1996).
Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors.
Physical review. B, Condensed matter
, 53
(23)
, 15638-15642.
https://doi.org/10.1103/physrevb.53.15638
Identifiers
- DOI
- 10.1103/physrevb.53.15638