<i>Ab initio</i>optical properties of Si(100)

Palummo, Maurizia; Onida, Giovanni; Sole, R. Del; Mendoza, Bernardo S.

doi:10.1103/physrevb.60.2522

Cited by 77 publications

(82 citation statements)

References 35 publications

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“…In the case of the SETB results, the corresponding spectrum of the Te-terminated ð2 Â 1Þ surface shows a good agreement with that of the experiment. Meanwhile the spectrum of the Cd-terminated ð2 Â 1Þ surface show a significant difference with the experimental data since it is more sensitive to the local geometry and the omission of secondneighbor interactions in the sp 3 s Ã scheme used in our calculation is mostly responsible for that discrepancy [24]. Many-body effects beyond the scissor correction, like the GW approximation, and the excitonic effects included through the Bethe-Salpeter equation [25] ought to be pursued in order to improve upon the present calculation.…”

Section: Resultscontrasting

confidence: 47%

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Reflectance anisotropy spectra of CdTe(001) surfaces

Vázquez-Nava

Arzate

Mendoza

2010

Physica Status Solidi (b)

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We present first-principles calculations of reflectance anisotropy spectra (RAS) of the more common CdTe(001) surface reconstructions: Te-terminated ð2 Â 1Þ and Cd-terminated ð2 Â 1Þ and cð2 Â 2Þ. The last two reconstructions with a Cd coverage of half atomic layers. Calculations have been performed by using the density-functional formalism within the local-density approximation þ scissors corrections. The electron-ion interaction has been modeled by ab initio, relativistic norm-conserving pseudopotentials. We have also calculated RAS spectra using a semi-empirical tight binding method (SETB) within a sp 3 s Ã basis. We show RAS of each surface reconstruction and compare our theoretical results with experimental results reported in the literature and we found a good agreement between experimental and theoretical spectra for the ð2 Â 1Þ reconstructions.

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Section: Resultscontrasting

confidence: 47%

“…On the other hand, the SETB calculated spectrum has, at around 3 eV, opposite sign with respect to the experimental and ab initio spectra. This discrepancy can be explained on the basis that the SETB approach only takes into account nearest-neighbors interactions [24]. As shown in Fig.…”

Section: Resultsmentioning

confidence: 96%

Reflectance anisotropy spectra of CdTe(001) surfaces

Vázquez-Nava

Arzate

Mendoza

2010

Physica Status Solidi (b)

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“…3. Such calculations have already been successful in determining the RAS response for clean Si(001), where interesting agreement was found upon comparing experimental RAS data arising from surface Si(001) terraces with calculations of the RAS response for c(2 Â 4) and p(2 Â 2) reconstructed surfaces [21]. From Fig.…”

Section: Resultsmentioning

confidence: 81%

Monohydride Formation on Vicinal Si(001) Investigated by Reflectance Anisotropy Spectroscopy

Power

Richter

Palummo

et al. 1999

phys. stat. sol. (a)

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We report reflectance anisotropy spectroscopy (RAS) results for the controlled dosing of atomic hydrogen onto a clean 3° offcut Si(001)–(1 × 2) sample, cut so as to expose a single domain under ultra‐high vacuum (UHV) conditions. Upon dosing approximately 0.8 monolayers of atomic hydrogen onto this surface at room temperature, followed by annealing, large changes in the RAS lineshape are observed. These are attributed to terrace disorder, step roughening and to the formation of the monohydride Si(001)–(1 × 2)‐H phase, respectively, with increased annealing temperature. However, a (1 × 2) LEED pattern is observed throughout H adsorption and after annealing. We compare the RAS spectrum for the monohydride phase with microscopic calculations of the optical response and interesting agreement is found in the region of 3.2 eV.

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“…These are affected by local-field effects [50], that reveal the inhomogeneities in the material, which are by far more prevalent perpendicular to the surface than in the surface plane. This can be evidenced for Si, as reflectance anisotropy spectroscopy measurements are well described by ab initio calculations neglecting local-field effects [51,52]. It is therefore expected that the out-of-plane components will be more sensitive to the inclusion of local fields.…”

Section: Calculated R P P Compared To Experimentsmentioning

confidence: 81%

Improvedab initiocalculation of surface second-harmonic generation from Si(111)(1×1):H

et al. 2016

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We carry out an improved ab initio calculation of surface second-harmonic generation (SSHG) from the Si(111)(1×1):H surface. This calculation includes three new features in one formulation: (i) the scissors correction, (ii) the contribution of the nonlocal part of the pseudopotentials, and (iii) the inclusion of a cut function to extract the surface response, all within the independent particle approximation. We apply these improvements on the Si(111)(1×1):H surface and compare with various experimental spectra from several different sources. We also revisit the three-layer model for the SSHG yield and demonstrate that it provides more accurate results over several, more common, two-layer models. We demonstrate the importance of using properly relaxed coordinates for the theoretical calculations. We conclude that this approach to the calculation of the second-harmonic spectra is versatile and accurate within this level of approximation. This well-characterized surface offers an excellent platform for comparison with theory and allows us to offer this study as an efficient benchmark for this type of calculation.

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Ab initiooptical properties of Si(100)

Cited by 77 publications

References 35 publications

Reflectance anisotropy spectra of CdTe(001) surfaces

Reflectance anisotropy spectra of CdTe(001) surfaces

Monohydride Formation on Vicinal Si(001) Investigated by Reflectance Anisotropy Spectroscopy

Improvedab initiocalculation of surface second-harmonic generation from Si(111)(1×1):H

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