Optical second-harmonic spectra of Si(001) with H and Ge adatoms: First-principles theory and experiment - art. no. 165325

Authors
Gavrilenko, VI Wu, RQ Downer, MC Ekerdt, JG Lim, D Parkinson, P
Citation
Vi. Gavrilenko et al., Optical second-harmonic spectra of Si(001) with H and Ge adatoms: First-principles theory and experiment - art. no. 165325, PHYS REV B, 6316(16), 2001, pp. 5325
Citations number
46
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6316
Issue
16
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010415)6316:16<5325:OSSOSW>2.0.ZU;2-K
Abstract
We present calculated second-harmonic-generation (SHG) spectra of the Si(00 1) surface based on a first-principles description of eigenvalues and eigen vectors using nb initio pseudopotentials. We also present SHG spectra for G e-covered Si(001). The theoretical results explain all essential features o f recent experimental SHG spectra of the Si(001)-(2 x 1) surface with low c overages of hydrogen and/or germanium, which alter the E-1 resonance in con trasting ways. The strong adatom specificity of the spectra results from re distribution of the adatom-related electronic states on the surface.