First-principle calculations of the linear and nonlinear optical response for GaX (X=As, Sb, P)

Ali Hussain Reshak ()

The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 47, issue 4, 503-508

Abstract: The linear and nonlinear optical properties in non-centro-symmetric cubic semiconductor GaX (X=As, Sb, P) are studied by using the first-principle full potential linear augmented plane wave (FP-LAPW) and the linear muffin-tin orbital (LMTO) methods. We present calculations of the frequency-dependent complex dielectric function $\varepsilon \left( \omega \right)$ and it zero-frequency limit $\varepsilon _1 \left( 0 \right)$ . A simple scissor operator is applied to adjust the band gap from the local-density calculations to match the experimental value. Calculations are reported for the frequency-dependent complex second-order non-linear optical susceptibilities $\chi ^2\left( \omega \right)$ up to 6 eV and it zero-frequency limit $\chi ^2\left( 0 \right)$ . Comparison with available experimental data shows good agreement. Our calculations show excellent agreement between the two methods. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Date: 2005
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DOI: 10.1140/epjb/e2005-00364-3

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