2011
DOI: 10.1088/0253-6102/55/4/34
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Electronic Structure and Optical Properties of Zinc-Blende In x Ga 1− x N y As 1−y by a First-Principles Study

Abstract: Electronic structure and optical properties of the zinc-blende InxGa1−xNyAs1−y system are calculated from the first-principles. Some relative simulations are performed using CA-PZ form of local density approximation in the framework of density functional theory. The supercell of intrinsic GaAs is calculated and optimized by using different methods, and the LDA-CA-PZ gives the most stable structure. The band gap of InxGa1−xAs tends to decrease with the increasing In concentration. For the case of In0.0625Ga0.93… Show more

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Cited by 11 publications
(4 citation statements)
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References 26 publications
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“…The short dash dot(green) line corresponds to the spherical form of the nucleus. For the spherical nucleus, it has already been known that the form factor obtained with the 2PF model is very close to that determined by the Folding model [17]. Thus we will also make a comparison between the E2PF and EF form factors at the end of the paper.…”
Section: B Extension Of the Folding Model(ef)mentioning
confidence: 69%
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“…The short dash dot(green) line corresponds to the spherical form of the nucleus. For the spherical nucleus, it has already been known that the form factor obtained with the 2PF model is very close to that determined by the Folding model [17]. Thus we will also make a comparison between the E2PF and EF form factors at the end of the paper.…”
Section: B Extension Of the Folding Model(ef)mentioning
confidence: 69%
“…A number of models have been proposed [16,17] to describe the nuclear charge density or mass density. Among them the two-Parameter Fermi distribution(2PF) is one of the simple models.…”
Section: A Extension Of the Two-parameter Fermi Distribution(e2pf)mentioning
confidence: 99%
“…The numerical results show [32] that the form factors determined by the various models for the nuclear density do not deviate much from each other, therefore for not very high accuracy of measurement, one can use either of the models.…”
Section: The Si Cross Sectionmentioning
confidence: 90%
“…To check the uncertainty of adsorption energy, we further calculated and compared the adsorption energies of the most stable structure through different methods (GGA-PBE, GGA-PW91, and LDA-CA-PZ). [49] As shown in Table 2, the differences range from 0.031 eV to 0.054 eV which is one order of magnitude smaller than the adsorption energy and can be safely neglected. The uncertainty of the adsorption energy is estimated to be around 7.4%-8.75%.…”
Section: Structural Propertiesmentioning
confidence: 97%