TIGHT-BINDING MODEL-CALCULATIONS OF THE NONLINEAR-OPTICAL RESPONSE OFFREE AND HYDROGENATED SI(111) SURFACES

Citation
S. Hollemann et F. Rebentrost, TIGHT-BINDING MODEL-CALCULATIONS OF THE NONLINEAR-OPTICAL RESPONSE OFFREE AND HYDROGENATED SI(111) SURFACES, Surface science, 333, 1995, pp. 1342-1348
Citations number
24
Categorie Soggetti
Chemistry Physical
Journal title
ISSN journal
00396028
Volume
333
Year of publication
1995
Part
B
Pages
1342 - 1348
Database
ISI
SICI code
0039-6028(1995)333:<1342:TMOTNR>2.0.ZU;2-X
Abstract
A tight-binding model involving a third-nearest neighbour parameteriza tion of the electronic Hamiltonian is applied in a calculation of the second-order nonlinear susceptibility of a slab representing an ideal unreconstructed Si(111) surface. The dispersion of the linear optical properties is reasonably well reproduced by this approach. The nonline ar susceptibility shows qualitatively similar features already known e xperimentally for reconstructed surfaces. For adsorption of a monolaye r of hydrogen atoms \chi((2))\ decreases typically by an order of magn itude from the free-surface value. The different elements of the chi(( 2)) tenser are found to be of comparable magnitude with existing data for a reconstructed surface if the effect of the microscopic fields is accounted for.