Ab initio optical properties of Si(100)

Citation
M. Palummo et al., Ab initio optical properties of Si(100), PHYS REV B, 60(4), 1999, pp. 2522-2527
Citations number
36
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
60
Issue
4
Year of publication
1999
Pages
2522 - 2527
Database
ISI
SICI code
0163-1829(19990715)60:4<2522:AIOPOS>2.0.ZU;2-N
Abstract
We compute the linear optical properties of different reconstructions of th e clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserv ing pseudopotentials. The equilibrium atomic geometries of the surfaces, de termined from self-consistent total-energy calculations within the Car-Parr inello scheme, strongly influence reflectance anisotropy spectra, showing d ifferences between the p(2 x 2) and c(4 x 2) reconstructions. The different ial reflectivity spectrum for the c(4x2) reconstruction shows a positive pe ak at (h) over bar omega<1 eV, in agreement with experimental results. [S01 63-1829(99)03928-4].