Dielectric function and reflectivity of 3C–silicon carbide and the component perpendicular to the <i>c</i> axis of 6H–silicon carbide in the energy region 1.5–9.5 eV

Logothetidis, S.; Petalas, J.

doi:10.1063/1.362975

Cited by 81 publications

(22 citation statements)

References 17 publications

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“…40 A shoulder around 6 eV (R 40%) and a peak at 7-8 eV (R ≤ 60% with PBE and F10LYP, R > 80% with F15LYP) are found with the coupled-perturbed calculation, also in agreement with the latter reference (R = 40% at 6 eV and R 60% at 7.8 eV).…”

Section: R(ω)supporting

confidence: 74%

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ferrari

Orlando

Rérat

2015

J. Chem. Theory Comput.

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The field frequency has recently been taken into account in the coupled-perturbed HartreeFock or Kohn-Sham method implemented in the CRYSTAL code 1 for calculating the highfrequency dielectric constant of semi-conductors up to the first electronic transitions. In this work, we document how the code has been generalized and improved in order to compute the full UV-visible absorption spectrum, the electron loss function and the reflectivity from the real and imaginary parts of the electric response property. We show how spectra are modified when the crystalline orbital relaxation due to the dynamic electric field is taken into account, and how this modification increases with the percentage of Hartree-Fock exchange in the unperturbed hybrid hamiltonian.

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Section: R(ω)supporting

confidence: 74%

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ferrari

Orlando

Rérat

2015

J. Chem. Theory Comput.

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“…50 These values are close to the experimental values, 9.72 67 and 10.13. 68 In summary, according to the approximations and the error estimations given above, the error in the formation energy for each defect may sum up to be less than 0.1 eV if the charge density related to the defect is well localized. In the HSE0.15 results, most stable defects correspond to this case, except for the 3+ to 0 charge states of Si TC and 1+ and 0 charge states of V C .…”

Section: E Defect Formation Energymentioning

confidence: 99%

Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional

Oda

Zhang

Weber

2013

The Journal of Chemical Physics

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Density functional theory (DFT) with a tailored Hartree-Fock hybrid functional, which can overcome the band gap problem arising in conventional DFT and gives a valence band width comparable with experiment, is applied to determine formation energies and electronic structures of intrinsic defects in cubic silicon carbide (3C-SiC). Systematic comparison of defect formation energies obtained with the tailored hybrid functional and a conventional DFT functional clearly demonstrates that conventional DFT results are not satisfactory. The understanding on intrinsic defects, which were previously investigated mainly with conventional DFT functionals, is largely revised with regard to formation energies, electronic structures and transition levels. It is found that conventional DFT functionals basically lead to (i) underestimation of the formation energy when the defect charge is more negative and (ii) overestimation when the defect charge is more positive. The underestimation is mainly attributed to the well-known band gap problem. The overestimation is attributed to shrinkage of the valence bands, although in some cases such band shrinkage may lead to underestimation depending on how the defect alters the valence band structure. Both the band gap problem and the valence band shrinkage are often observed in semiconductors, including SiC, with conventional DFT functionals, and thus need to be carefully dealt with to achieve reliable computational results.

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“…7 we show the BSE spectrum computed for a 8 × 8 × 8 shifted k-point mesh and the experimental curve from Ref. 44 . Overall the agreement between theory and experiment is good and the main peak position is reproduced with an error of about 0.15 eV.…”

Section: Applications To Bulk Silicon Carbon Diamond and Siliconmentioning

confidence: 99%

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

et al. 2012

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An approach recently developed to solve the Bethe-Salpeter equation within density matrix perturbation theory is extended to the calculation of optical spectra of periodic systems. This generalization requires numerical integrations within the first Brillouin Zone, that are efficiently performed by exploiting point group symmetries. The technique is applied to the calculation of the optical spectra of bulk Si, diamond C and cubic SiC. Numerical convergence and the accuracy of the Tamm-Dancoff approximation are discussed in detail.

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Dielectric function and reflectivity of 3C–silicon carbide and the component perpendicular to the c axis of 6H–silicon carbide in the energy region 1.5–9.5 eV

Cited by 81 publications

References 17 publications

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ab Initio Calculation of the Ultraviolet–Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

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