First-principle calculations of the linear and nonlinear optical response for GaX (X = As, Sb, P)
Physics Department, College of Science-Basra University, Basra-Iraq
Corresponding author: a email@example.com
Published online: 17 November 2005
The linear and nonlinear optical properties in non-centro-symmetric cubic semiconductor GaX (, 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 and it zero-frequency limit . 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 up to 6 eV and it zero-frequency limit . Comparison with available experimental data shows good agreement. Our calculations show excellent agreement between the two methods.
PACS: 71.15.-m – Methods of electronic structure calculations / 31.15.-p – Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 42.65.-k – Nonlinear optics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005