Reflection Spectrum of Solid Argon in the Vacuum Ultraviolet

Haensel, R.; Keitel, G.; Koch, E. E.; Skibowski, M.; Schreiber, Paul

doi:10.1103/physrevlett.23.1160

Cited by 73 publications

(19 citation statements)

References 8 publications

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“…The EXX potential improves the agreement with the experimental gap 56 with respect to LDA, but the band gap is still underestimated by more than 4 eV. The LDA correlation in the EXX+ LDA slightly opens the band gaps ͑0.4 eV͒, while the RPA correlation closes the gap by 0.7-0.9 eV.…”

Section: A the Ks Band Gaps With Exx+ Lda And Exx+ Rpasupporting

confidence: 68%

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

Grüning

Marini

Rubio

2006

The Journal of Chemical Physics

186

175

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Theoretically the Kohn-Sham band gap differs from the exact quasiparticle energy gap by the derivative discontinuity of the exchange-correlation functional. In practice for semiconductors and insulators the band gap calculated within any local or semilocal density approximations underestimates severely the experimental energy gap. On the other hand, calculations with an "exact" exchange potential derived from many-body perturbation theory via the optimized effective potential suggest that improving the exchange-correlation potential approximation can yield a reasonable agreement between the Kohn-Sham band gap and the experimental gap. The results in this work show that this is not the case. In fact, we add to the exact exchange the correlation that corresponds to the dynamical ͑random phase approximation͒ screening in the GW approximation. This accurate exchange-correlation potential provides band structures similar to the local density approximation with the corresponding derivative discontinuity that contributes 30%-50% to the energy gap. Our self-consistent results confirm substantially the results for Si and other semiconductors obtained perturbatively ͓R. W. Godby et al., Phys. Rev. B 36, 6497 ͑1987͔͒ and extend the conclusion to LiF and Ar, a wide-gap insulator and a noble-gas solid.

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Section: A the Ks Band Gaps With Exx+ Lda And Exx+ Rpasupporting

confidence: 68%

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

Grüning

Marini

Rubio

2006

The Journal of Chemical Physics

186

175

View full text Add to dashboard Cite

show abstract

“…III) represent a prediction for future measurements. Argon is a textbook material that has been studied extensively in the past 2,39,[45][46][47][48][49][50] for its absorption spectrum that shows a hydrogenlike bound-exciton series in which the n = 1 exciton has a strongly localized character and the higher excitons n 2 are more delocalized. 51 The energy-momentum dispersion map represented in Fig.…”

Section: Argonmentioning

confidence: 99%

Exciton dispersion from first principles

Gatti

Sottile

2013

Phys. Rev. B

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We present a scheme to calculate exciton dispersions in real materials that is based on the first-principles many-body Bethe-Salpeter equation. We assess its high level of accuracy by comparing our results for LiF with recent inelastic x-ray scattering experimental data on a wide range of energy and momentum transfer. We show its great analysis power by investigating the role of the different electron-hole interactions that determine the exciton band structure and the peculiar "exciton revival" at large momentum transfer. Our calculations for solid argon are a prediction and a suggestion for future experiments. These results demonstrate that the first-principles Bethe-Salpeter equation is able to describe the dispersion of localized and delocalized excitons on equal footing and represent a key step for the ab initio study of the exciton mobility.

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“…3. Exciton binding constants for j = 3/2 and j = 1/2 states have been estimated from experiment 6,46 . By fitting n and n ′ > 1 exciton peak positions to a Wannier plot (i.e.…”

Section: Argonmentioning

confidence: 99%

Ab initiomany-body calculation of excitons in solid Ne and Ar

Galamić-Mulaomerović

Patterson

2005

Phys. Rev. B

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Absorption spectra, exciton energy levels and wave functions for solid Ne and Ar have been calculated from first principles using many-body techniques. Electronic band structures of Ne and Ar were calculated using the GW approximation. Exciton states were calculated by diagonalizing an exciton Hamiltonian derived from the particle-hole Green function, whose equation of motion is the Bethe-Salpeter equation. Singlet and triplet exciton series up to n = 5 for Ne and n = 3 for Ar were obtained. Binding energies and longitudinal-transverse splittings of n = 1 excitons are in excellent agreement with experiment. Plots of correlated electron-hole wave functions show that the electron-hole complex is delocalised over roughly 7 a.u. in solid Ar.

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Reflection Spectrum of Solid Argon in the Vacuum Ultraviolet

Cited by 73 publications

References 8 publications

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

Exciton dispersion from first principles

Ab initiomany-body calculation of excitons in solid Ne and Ar

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