https://doi.org/10.1140/epjb/e2005-00364-3
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 maalidph@yahoo.co.uk
Received:
29
June
2005
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
