期刊
JOURNAL OF CHEMICAL PHYSICS
卷 151, 期 23, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5126501
关键词
-
资金
- [090544]
We investigate the role of excitons in second-harmonic generation (SHG) through the long-range corrected (LRC) exchange-correlation kernels: empirical LRC, Bootstrap, and jellium-with-a-gap model. We calculate the macroscopic second-order frequency-dependent susceptibility chi((2)). We also present the frequency-dependent macroscopic dielectric function Cm which is a fundamental quantity in the theoretical derivation of chi((2)). We assess the role of the long-range kernels in describing excitons in materials with different symmetry types: cubic zincblende, hexagonal wurtzite, and tetragonal symmetry. Our studies indicate that excitons play an important role in chi((2)) bringing a strong enhancement of the SHG signal. Moreover, we found that the SHG enhancement follows a simple trend determined by the magnitude of the long-range corrected alpha-parameter. This trend is material dependent. Published under license by AIP Publishing.
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