Theory of surface second-harmonic generation for semiconductors including effects of nonlocal operators

Anderson, Seth C.; Tancogne-Dejean, Nicolas; Mendoza, Bernardo S.; Véniard, Valérie

doi:10.1103/physrevb.91.075302

Cited by 21 publications

(25 citation statements)

References 68 publications

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“…This is consistent with the results reported in Ref. [20], where the exclusion of this term increases the intensity of the components of χ (−2ω; ω,ω) by approximately 15 to 20%. We also notice that the E 1 peak is larger than the E 2 peak, contrasting with the experiment, where the E 1 peak is smaller than E 2 .…”

Section: B Calculated R Ps Compared To Experimentssupporting

confidence: 82%

“…The matrix elements of r nm (k) are identical using either the local-density approximation (LDA) or scissored Hamiltonian [20], thus negating the need to label them. Of course, it is more convenient to calculate them through v LDA nm (k), which includes only the contribution of v nl nm (k).…”

Section: Nonlinear Susceptibility Tensormentioning

confidence: 99%

“…Our revised formulation is derived using the length gauge formalism, in the independent particle approximation, and includes (i) the scissors correction, (ii) the contribution of the nonlocal part of the pseudopotential, and (iii) the cut function [20]. We define our electron velocity operator to include these new contributions as…”

Section: Nonlinear Susceptibility Tensormentioning

confidence: 99%

“…Of course, it is more convenient to calculate them through v LDA nm (k), which includes only the contribution of v nl nm (k). Using the expressions described above, we write the nonlinear susceptibility tensor in terms of the velocity and position operators as follows [20]:…”

Section: Nonlinear Susceptibility Tensormentioning

confidence: 99%

“…In this paper, we focus on a recent approach developed by us in Ref. [20]. It includes three features not previously found in a single formulation: (i) the scissors correction, (ii) the contribution of the nonlocal part of the pseudopotentials, and (iii) the cut function used to extract the surface response, all within the independent particle approximation.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: B Calculated R Ps Compared To Experimentssupporting

confidence: 82%

Section: Nonlinear Susceptibility Tensormentioning

confidence: 99%

Section: Nonlinear Susceptibility Tensormentioning

confidence: 99%

Section: Nonlinear Susceptibility Tensormentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2016

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Nonlinear optical responses in hydrogenated graphene structures

Zapata-Peña

Anderson

Mendoza

et al. 2015

Physica Status Solidi (b)

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Abstractauthoren We present a theoretical study of the optical spin injection, optical current injection, and second harmonic generation of two 50% hydrogenated graphene structures: C16H8‐alt and C16H8‐up. Optical spin injection, under the incidence of circularly polarized light onto nonmagnetic semiconductors, creates spin‐polarized electrons in the conduction bands. Optical current injection and second‐harmonic generation are nonlinear second‐order effects that are allowed in materials without inversion symmetry. The results are calculated in a full electronic band structure scheme within DFT in the LDA approximation. Our results show an anisotropic behavior in the optical responses of the spin, the current injection, and second harmonic generation. We obtained maximum absolute magnitudes of the degree of spin polarization of 61 and 64% for the alt and up structures, respectively, and it is also possible to optically generate an injection current coming mainly from the carbon layer on both alt and up systems. Besides, we found that both structures are excellent candidates for second harmonic generation.

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Ab initio Calculation of the Depth‐Dependent Optical Reflectance From Layer‐by‐Layer Atomic Disorder

Anderson

Mendoza

Carriles

2017

Physica Status Solidi (b)

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We present a simple model to study the effects of displacing a single atomic monolayer on the linear optical properties of a material. As an example, we calculate the change in reflectance of a Si(111)(1 × 1):H slab after disordering successively deeper atomic layers. We find that the reflectance varies significantly at photon energies above 2.0 eV, and that the disordered slab produces a larger reflectance than the relaxed slab. The results also show a quantitative difference in the contribution from the odd and even atomic layers to the calculated reflectance. This simplified model is a first approach; also, it can be extended to consider more realistic systems that can be probed by techniques such as coherent acoustic phonon (CAP) spectroscopy, and can also be applied to two‐dimensional materials.

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Theory of surface second-harmonic generation for semiconductors including effects of nonlocal operators

Cited by 21 publications

References 68 publications

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

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

Nonlinear optical responses in hydrogenated graphene structures

Ab initio Calculation of the Depth‐Dependent Optical Reflectance From Layer‐by‐Layer Atomic Disorder

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