Physical Review B 53, 15638 - 15642 (1996)

Density Functional Theory of the Nonlinear Optical Susceptibility: Application to Cubic Semiconductors

A. Dal Corso, F. Mauri, A. Rubio

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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http://dx.doi.org/10.1103/PhysRevB.53.15638

Related Research Areas

• Extended systems: solids, surfaces, liquids. Applications (e.g photovoltaics)
• Foundations of Time-dependent Density Functional Theory
• Scientific computing