Calculation of the nonlinear susceptibility for optical second-harmonic generation in III-V semiconductors

Levine, Zachary H.; Allan, Douglas C.

doi:10.1103/physrevlett.66.41

Cited by 122 publications

(105 citation statements)

References 46 publications

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“…To calculate the CNL, sufficiently exact conduction band electron energies should be found, which necessitates correction of the results obtained within the conventional DFT-LDA/GGA theory. The simplest way to obtain results close to experiment is the use of the so-called «scissors operator» causing an increase in the energy gap width by a rigid shift of the conduction bands to high energies by a certain constant amount [14,15]. This method is used due to closeness of the dispersion dependence E(k) of the conduction band energies determined from the solution of the Kohn-Sham equation and within the quasiparticle theory.…”

Section: The Parameters Of the Energy Band Spectra Of Nitridesmentioning

confidence: 98%

The charge neutrality level and the fermi level pinning in A3N (BN, AlN, GaN, InN) nitrides

2008

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The electronic band structure and position of the charge neutrality level (CNL) in BN, AlN, GaN, and InN compounds with cubic and hexagonal lattices are calculated within the density functional theory (DFT-GGA). It is shown that the charge neutrality level is shifted from the middle of the BN and AlN forbidden band to the upper half of the GaN forbidden band and to the allowed energy region in the InN conduction band as the cation atomic weight increases. This determines semiinsulating properties of BN and AlN, n-type conductivity of GaN, and n + -type conductivity of InN upon saturation of these materials by intrinsic lattice defects due to hard radiation.

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Section: The Parameters Of the Energy Band Spectra Of Nitridesmentioning

confidence: 98%

The charge neutrality level and the fermi level pinning in A3N (BN, AlN, GaN, InN) nitrides

2008

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“…p mn is the momentum matrix element connecting states m and n and the band energy difference is denoted as ħω mn . Scissors operators are introduced to overcome the band gap underestimation problem [22]. In this calculation, the energy shift is chosen to be 0.6 eV to fit the experimental band gap [14].…”

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confidence: 99%

Theoretical study on the optical properties of polyvinylidene fluoride crystal

Duan¹,

Mei²,

Yin³

et al. 2003

J. Phys.: Condens. Matter

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“…Later, Levine and coworkers [28][29][30][31][32][33] presented an ab initio formalism for the calculation of the second-harmonic susceptibility in solids, performed in the context of the one-electron band theory which takes into account crystal local-field effects. 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 .…”

Section: Introductionmentioning

confidence: 99%

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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Calculation of the nonlinear susceptibility for optical second-harmonic generation in III-V semiconductors

Cited by 122 publications

References 46 publications

The charge neutrality level and the fermi level pinning in A3N (BN, AlN, GaN, InN) nitrides

The charge neutrality level and the fermi level pinning in A3N (BN, AlN, GaN, InN) nitrides

Theoretical study on the optical properties of polyvinylidene fluoride crystal

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

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