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, showing differences between the p(2×2) and c(4×2) reconstructions. The differential reflectivity spectrum for the c(4×2) reconstruction shows a positive peak at ħω<1 eV, in agreement with experimental results.
Palummo, M., Onida, G., DEL SOLE, R., Mendoza, B. (1999). Ab initio optical properties of Si(100). PHYSICAL REVIEW. B, CONDENSED MATTER, 60(4), 2522-2527 [10.1103/PhysRevB.60.2522].
Ab initio optical properties of Si(100)
PALUMMO, MAURIZIA;ONIDA, GIOVANNI;DEL SOLE, RODOLFO;
1999-01-01
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, showing differences between the p(2×2) and c(4×2) reconstructions. The differential reflectivity spectrum for the c(4×2) reconstruction shows a positive peak at ħω<1 eV, in agreement with experimental results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
