Electronic Structure and Optical Properties of Semiconductors

Cohen, Marvin L.; Chelikowsky, James R.

doi:10.1007/978-3-642-61338-8

Cited by 422 publications

(283 citation statements)

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“…8b). At k-points away from Γ, the In 4d-orbital and N 2s-orbital symmetries both support the irreducible representation 1 a , creating an 1 1 a a -splitting by an sd repulsion [80]. Due to the proximity of the corresponding orbital energies, the sd coupling is strong and the s-like valence band splits into an upper u 1 ( ) a and a lower l 1 ( ) a band with the In 4d-bands in between.…”

Section: γ (T ) γ (A )mentioning

confidence: 88%

“…The band-structure theory has a long history. In the sixties and seventies of the last century enormous progress has been made within the empirical-pseudopotential theory [1] and the empirical tight-binding approach [2] combined with the group theory to account for the translational and rotational symmetries. The empirical character of the band-structure theory could be first overcome after the development of the density functional theory (DFT) [3] together with the local density approximation (LDA) or generalized gradient approximation (GGA) for the exchange-correlation (XC) functional [4].…”

Section: A Short Historymentioning

confidence: 99%

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Ab‐initio theory of semiconductor band structures: New developments and progress

Bechstedt

Fuchs

Kresse

2009

Physica Status Solidi (b)

127

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Organic fluorescent molecules are infiltrated in the channels of zeolite L nanocrystals, thus creating organic–inorganic fluorescent nanoparticles. Combined with dielectric matrices, these fluorescent nanopigments open the way to the realization of novel optical devices. In this paper, the optical measurement of the quantum yield of fluorescent zeolites by means of a precise and reliable diffuse reflectance technique is presented. Several possible factors that may affect the fluorescence quantum yield are also investigated.

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Section: γ (T ) γ (A )mentioning

confidence: 88%

Section: A Short Historymentioning

confidence: 99%

Ab‐initio theory of semiconductor band structures: New developments and progress

Bechstedt

Fuchs

Kresse

2009

Physica Status Solidi (b)

127

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“…9,21,22 In the past few years, a number of articles reporting ab initio studies of electronic, structural, and vibronic properties have appeared. 10,23,24 These articles cover some partial aspects of the work described here.…”

Section: Theoretical Detailsmentioning

confidence: 99%

Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Cardona

Kremer²,

Lauck³

et al. 2010

Phys. Rev. B

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We have measured the specific heat of zincblende ZnS for several isotopic compositions and over a broad temperature range (3 to 1100 K). We have compared these results with calculations based on ab initio electronic band structures, performed using both LDA and GGA exchangecorrelation functionals. We have compared the lattice dynamics obtained in this manner with experimental data and have calculated the one-phonon and two-phonon densities of states. We have also calculated mode Grüneisen parameters at a number of high symmetry points of the Brillouin zone. The electronic part of our calculations has been used to investigate the effect of the 3d core electrons of zinc on the spin-orbit splitting of the top valence bands. The effect of these core electrons on the band structure of the rock salt modification of ZnS is also discussed.

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“…Such an interpretation is available for semiconductors with z-and w-type structures. 11,14,81 In order to simplify the presentation of the findings of this work, the labels E 0 , E 1 , and E 2 of Ref. 11 (from the reflectivity spectra) were retained in Table III and Fig.…”

Section: B General Features Of Optical Spectra Of Znxmentioning

confidence: 99%

Electronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study

et al. 2007

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Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende-and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers-Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

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Electronic Structure and Optical Properties of Semiconductors

Cited by 422 publications

References 0 publications

Ab‐initio theory of semiconductor band structures: New developments and progress

Ab‐initio theory of semiconductor band structures: New developments and progress

Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure

Electronic structure and optical properties ofZnX(X=O,S, Se, Te): A density functional study

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