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Journal Article

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


Tancogne-Dejean,  Nicolas
Laboratoire des Solides Irradiés, École Polytechnique, Centre National de la Recherche Scientifique, CEA/DSM, 91128 Palaiseau, France;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
European Theoretical Spectroscopy Facility, Palaiseau, France;

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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.

Cite as: http://hdl.handle.net/11858/00-001M-0000-002A-E91C-A
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.