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  Improved ab initio calculation of surface second-harmonic generation from Si(111)(1×1):H

Anderson, S. M., Tancogne-Dejean, N., Mendoza, B. S., & Véniard, V. (2016). Improved ab initio calculation of surface second-harmonic generation from Si(111)(1×1):H. Physical Review B, 93(23): 235304. doi:10.1103/PhysRevB.93.235304.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002A-E91C-A Version Permalink: http://hdl.handle.net/21.11116/0000-0004-9188-E
Genre: Journal Article

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PhysRevB.93.235304.pdf (Publisher version), 432KB
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2016
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© American Physical Society

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http://dx.doi.org/10.1103/PhysRevB.93.235304 (Publisher version)
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 Creators:
Anderson, Sean M.1, Author
Tancogne-Dejean, Nicolas2, 3, 4, Author              
Mendoza, Bernardo S.1, Author
Véniard, Valérie2, 4, Author
Affiliations:
1Centro de Investigaciones en Óptica, León, Guanajuato, México, ou_persistent22              
2Laboratoire des Solides Irradiés, École Polytechnique, Centre National de la Recherche Scientifique, CEA/DSM, 91128 Palaiseau, France, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4European Theoretical Spectroscopy Facility, Palaiseau, France, ou_persistent22              

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 Abstract: 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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Language(s): eng - English
 Dates: 2016-05-042016-02-292016-06-132016-06-15
 Publication Status: Published in print
 Pages: 9
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.93.235304
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 93 (23) Sequence Number: 235304 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008