Nonlinear optical susceptibilities of semiconductors: Results with a length-gauge analysis

Aversa, Claudio; Sipe, J. E.

doi:10.1103/physrevb.52.14636

Cited by 721 publications

(727 citation statements)

References 28 publications

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“…(35) we would like to point out χ (2) 0 (ω),because it plays a major role for the calculation of χ ρρρ . Its full dependence on q and G-vectors is χ (2) 0,G,G 1 ,G 2 (2q, q, q, ω) which makes this quantity more complex and more computationally demanding to calculate with respect to the linear χ (1) 0,G,G 1 (q, q, ω).…”

Section: B Calculation Of the χ ρρρ In The Tddftmentioning

confidence: 99%

“…(35), setting the kernels f xc = 0 and g xc = 0. In this study, the spectra of SiC, AlAs and GaAs have been computed without scissors correction and they are shown in Figs.…”

Section: B Crystal Local-field Effects On the Shg Spectramentioning

confidence: 99%

“…Sipe and Ghahramani 34 and Aversa and Sipe 35 developed a formalism for the calculation of the second-order optical response of crystals in the independent particle approximation, and a more recent approach has been reported by Sipe and Shkrebtii 36 . Based on these works, Hughes and Sipe [37][38][39] presented a first-principles calculation of the second-order optical response functions, including self-energy corrections at the level of the scissors approximation.…”

Section: Introductionmentioning

confidence: 99%

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Ab initiosecond-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

2010

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We present in detail the formulation of the ab initio theory we have developed for the calculation of the macroscopic second-order susceptibility χ (2) . We find a general expression for χ (2) valid for any fields, containing the ab initio relation between the microscopic and macroscopic formulation of the second-order responses. We consider the long wavelength limit and we develop our theory in the Time-Dependent Density-Functional Theory framework. This allows us to include straightforwardly many-body effects such as crystal local-field and excitonic effects. We compute the Second-Harmonic Generation spectra for the cubic semiconductors SiC, AlAs and GaAs and starting from the Independent-Particle Approximation for χ (2) , we include quasiparticle effects via the scissors operator, crystal local-field and excitonic effects. In particular, we consider two different types of kernels: the ALDA and the "long-range" kernel. We find good agreement with other theoretical calculations and experiments presented in literature, showing the importance of very accurate description of the many-body interactions.

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Section: B Calculation Of the χ ρρρ In The Tddftmentioning

confidence: 99%

“…(35), setting the kernels f xc = 0 and g xc = 0. In this study, the spectra of SiC, AlAs and GaAs have been computed without scissors correction and they are shown in Figs.…”

Section: B Crystal Local-field Effects On the Shg Spectramentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Ab initiosecond-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

2010

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“…The third-order optical nonlinearity expressions based on the length gauge have proved to be successful in atomiclike systems 8 but not in bulk systems because the position operator introduces certain difficulties that can actually be overcome. 22 Nevertheless, for bulk systems the velocity gauge has been preferred, which on the other hand possesses unphysical divergent terms at zero frequency ͑not present in the length gauge͒ that poses severe obstacles in evaluating the nonlinear optical expressions. 23 Hence, we have preferred the length gauge for the evaluation of the third-order optical expressions due to resemblance of the band structure of NCs to atomiclike systems ͑cf.…”

Section: Theorymentioning

confidence: 99%

Bound-state third-order optical nonlinearities of germanium nanocrystals embedded in a silica host matrix

Yıldırım

Bulutay

2008

Phys. Rev. B

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Embedded germanium nanocrystals ͑NCs͒ in a silica host matrix are theoretically analyzed to identify their third-order bound-state nonlinearities. A rigorous atomistic pseudopotential approach is used for determining the electronic structure and the nonlinear optical susceptibilities. This study characterizing the two-photon absorption, nonlinear refractive index, and optical switching parameters reveals the full wavelength dependence from static up to the ultraviolet spectrum, and the size dependence up to a diameter of 3.5 nm. Similar to Si NCs, the intensity-dependent refractive index increases with decreasing NC diameter. On the other hand, Ge NCs possess about an order of magnitude smaller nonlinear susceptibility compared to Si NCs of the same size. It is observed that the two-photon absorption threshold extends beyond the half band-gap value. This enables nonlinear refractive index tunability over a much wider wavelength range free from two-photon absorption.

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“…Also, when periodic boundary conditions are applied in the length gauge, the interaction potential becomes discontinuous at the boundaries of the unit cell. Nevertheless, once these difficulties are addressed, the length gauge becomes an appropriate choice for numerical simulations [12][13][14][15][16].…”

Section: Main Theoretical Conceptsmentioning

confidence: 99%

Ultrafast Control of Strong-Field Electron Dynamics in Solids

Yakovlev

Kruchinin

Paasch-Colberg

et al. 2015

Ultrafast Dynamics Driven by Intense Light Pulses

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We review theoretical foundations and some recent progress related to the quest of controlling the motion of charge carriers with intense laser pulses and optical waveforms. The tools and techniques of attosecond science enable detailed investigations of a relatively unexplored regime of nondestructive strong-field effects. Such extremely nonlinear effects may be utilized to steer electron motion with precisely controlled optical fields and switch electric currents at a rate that is far beyond the capabilities of conventional electronics. IntroductionIt has long been realized that intense few-cycle laser pulses provide unique conditions for exploring extremely nonlinear phenomena in solids [1,2], the key idea being that a sample can withstand a stronger electric field if the duration of the interaction is shortened. Ultimately, a single-cycle laser pulse provides the best conditions for studying nonperturbative strong-field effects, especially those where the properties of a sample change within a fraction of a laser cycle. The recent rapid development of the tools and techniques of attosecond science [3] not only creates new opportunities for detailed investigations of ultrafast electron dynamics in solids, but it also opens exciting opportunities for controlling electron motion in solids with unprecedented speed and accuracy. Conventional nonlinear phenomena that accompany the interaction of intense laser pulses with solids have already found a vast number of applications in spectroscopy, imaging, laser technology, transmitting and processing information [4]. It can be expected that the less conventional nonpertur-

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Nonlinear optical susceptibilities of semiconductors: Results with a length-gauge analysis

Cited by 721 publications

References 28 publications

Ab initiosecond-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

Ab initiosecond-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

Bound-state third-order optical nonlinearities of germanium nanocrystals embedded in a silica host matrix

Ultrafast Control of Strong-Field Electron Dynamics in Solids

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