Ab initio optical properties of Si(100)

Details Ab initio optical properties of Si(100) Ab initio optical properties of Si(100)

1998-12-14

arxiv.org/abs/cond-mat/9812228v3

Physics

Condensed Matter

Materials Science

fig. 2 corrected

Scientific paper

10.1103/PhysRevB.60.2522

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.

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