Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium  Arsenide (Zb-GaAs)

Diakite, Yacouba Issa; Traore, Sibiri D.; Malozovsky, Yuriy; Khamala, Bethuel; Franklin, Lashounda; Bagayoko, Diola

doi:10.4236/jmp.2017.84035

Cited by 15 publications

(14 citation statements)

References 55 publications

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“…Figures 2 and 3 make it clear, showing 1.519 eV as the fundamental energy gap for Gallium Arsenide. Also, the high-temperature performance of GaAs is largely attributed to its wide bandgap [20][21][22].…”

Section: Gaas and Semiconductors Direct Bandgap Conceptmentioning

confidence: 99%

“…Also, in GaAs, the transport properties of hot electrons are largely affected due to the bandgap. Alloying is another controllable bandgap which useful property of the GaAs [22,[24][25][26].…”

Section: Gaas and Semiconductors Direct Bandgap Conceptmentioning

confidence: 99%

“…This decrease is attributed to the change in the structural phase related with phase transition of B3 ! B1 [23,36,[68][69][70][71].…”

Section: Densitymentioning

confidence: 99%

See 2 more Smart Citations

Elastic, Optical, Transport, and Structural Properties of GaAs

Tabbakh¹,

Aljohany²,

Alhazmi³

et al. 2021

Post-Transition Metals

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Section: Gaas and Semiconductors Direct Bandgap Conceptmentioning

confidence: 99%

Section: Gaas and Semiconductors Direct Bandgap Conceptmentioning

confidence: 99%

See 1 more Smart Citation

Elastic, Optical, Transport, and Structural Properties of GaAs

Tabbakh¹,

Aljohany²,

Alhazmi³

et al. 2021

Post-Transition Metals

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“…For each of these semiconductors, the BZW and BZW-EF results are in agreement with experiment, not just for the band gaps, but also for a host of electronic and related properties. The reader is urged to consult Reference 21 for these semiconductors that are c-InN [23], AlAs [25], zb-ZnS [26], w-GaN [27], zb-GaN [27], rutile TiO 2 [28], w-ZnO [20], zb-BP [29], and c-BN [30], where c-, w-and zb-stand for cubic, wurtzite, and zinc blende, respectively. Dozens of other semiconductors have been accurately described by DFT BZW and BZW-EF calculations, including some key, elemental ones, i.e., diamond [18], silicon [18], and germanium [19].…”

Section: Experimental Confirmation Of Our Understanding Of Dftmentioning

confidence: 99%

Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice

Bagayoko¹

2016

JMP

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In 2014, 50 years following the introduction of density functional theory (DFT), a rigorous understanding of it was published [AIP Advances, 4, 127,104 (2014)]. This understanding includes two features that complete the theory in practice, inasmuch as they are necessary for its correct application in electronic structure calculations; this understanding elucidates what appears to have been the crucial misunderstanding for 50 years, namely, the confusion between a stationary solution, attainable with most basis sets, following self-consistent iterations, with the ground state solution. The latter is obtained by a calculation that employs the well-defined optimal basis set for the system. The aim of this work is to review the above understanding and to extend it to the relativistic generalization of density functional theory by Rajagopal and Callaway [Phys. Rev. B7, 1912 (1973)]. This extension straightforwardly follows similar steps taken in the non-relativistic case, with the four-component current density, in the former, replacing the electronic charge density, in the latter. This new understanding, which completes relativistic DFT in practice, is expected to be needed for the study of heavy atoms and of materials (from molecules to solids) containing them-as is the case for some high temperature superconductors.

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“…This study is further motivated by the fact that previous works of our group have accurately described or predicted properties of semiconductors using ab initio DFT potentials [ 39 , 40 ]. This feat was made possible by our use of the Bagayoko, Zhao, and Williams (BZW) method or of its enhancement by Ekuma and Franklin (BZW-EF).…”

Section: Introductionmentioning

confidence: 99%

First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs)

et al. 2022

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We carried out a density functional theory (DFT) study of the electronic and related properties of zinc blende indium arsenide (zb-InAs). These related properties include the total and partial densities of states and electron and hole effective masses. We utilized the local density approximation (LDA) potential of Ceperley and Alder. Instead of the conventional practice of performing self-consistent calculations with a single basis set, albeit judiciously selected, we do several self-consistent calculations with successively augmented basis sets to search for and reach the ground state of the material. As such, our calculations strictly adhere to the conditions of validity of DFT and the results are fully supported by the theory, which explains the agreement between our findings and corresponding, experimental results. Indeed, unlike some 21 previous ab initio DFT calculations that reported zb-InAs band gaps that are negative or zero, we found the room temperature measured value of 0.360 eV. It is a clear achievement to reproduce not only the locations of the peaks in the valence band density of states, but also the measured values of the electron and hole effective masses. This agreement with experimental results underscores not only the correct description of the band gap, but also of the overall structure of the bands, including their curvatures in the vicinities of the conduction band minimum (CBM) and of the valence band maximum (VBM).

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Accurate Electronic, Transport, and Bulk Properties of Zinc Blende Gallium Arsenide (Zb-GaAs)

Cited by 15 publications

References 55 publications

Elastic, Optical, Transport, and Structural Properties of GaAs

Elastic, Optical, Transport, and Structural Properties of GaAs

Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice

First Principle Calculation of Accurate Electronic and Related Properties of Zinc Blende Indium Arsenide (zb-InAs)

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