Ab initio optical properties of Si(100)
Materials Science
2009-10-31 v3
Abstract
We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equilibrium atomic geometries of the surfaces, determined from self-consistent total energy calculations within the Car-Parrinello scheme, strongly influence Reflectance Anisotropy Spectra (RAS), showing differences between the p(2x2) and c(4x2)reconstructions. The Differential Reflectivity spectrum for the c(4x2) reconstruction shows a positive peak at energies < 1 eV, in agreement with experimental results.
Cite
@article{arxiv.cond-mat/9812228,
title = {Ab initio optical properties of Si(100)},
author = {Maurizia Palummo and Giovanni Onida and Rodolfo Del Sole and Bernardo Mendoza},
journal= {arXiv preprint arXiv:cond-mat/9812228},
year = {2009}
}
Comments
fig. 2 corrected