Abstract
Predictions of second harmonic generation (SHG) from semiconductor surfaces and interfaces, based on first principles evaluation of eigen-value and eigen-vector problems using full potential linearized augmented plane wave (FLAPW) and ab initio pseudopotential (PP) approaches, are discussed. Effects of rehybridization of atomic bonds and electric field induced second harmonic (EFISH) response are considered. Strong contributions to the SHG efficiency of electron excitations from surface atom orbitals are demonstrated for Si(001) and GaN(0001) surfaces and the Ge/Si(001) interface. The predicted spectroscopic SHG results are discussed in comparison with experiment.
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