First-principles study of structural and electronic properties of different phases of GaAs

Arabi, Hadi; Pourghazi, A.; Ahmadian, F.; Nourbakhsh, Zahra

doi:10.1016/j.physb.2005.10.130

Cited by 31 publications

(18 citation statements)

References 25 publications

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“…The lattice constant of a ¼ 5:746 Å found for bulk ZB-GaAs is in good agreement with the experimental value of 5.653 Å, 24 and the other values of 5.74 Å, 19 5.7401 Å 5 and 5.746 Å, 25 reported by FP-LAPW and full-potential linearized mu±n-tin orbital (FP-LMTO) method calculations within GGA scheme, respectively. In the present work, bulk GaAs in WZ phase is optimized with the lattice constants of a ¼ 4:081 Å, c ¼ 6:709 Å and u ¼ 0:378 Å.…”

Section: Calculation Methods and Nw Structuressupporting

confidence: 87%

“…The exchange-correlation energies of electrons are approximated by using gradient generalized density functional of Perdew, Burke, and Ernzerhof generalized gradient approximation (PBE-GGA). 17 FP-LAPW method within PBE-GGA is provided by WIEN2k package 18 and successfully used before to achieve the structural and electronic properties of bulk GaAs 19 and GaP 20 compounds comparable with the experimental ones. FP-LAPW method is also one of the most accurate methods for simulating the con¯guration of materials, particularly NWs.…”

Section: Calculation Methods and Nw Structuresmentioning

confidence: 99%

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First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

Mohammad

Katırcıoğlu

2016

Int. J. Mod. Phys. C

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Structural stability and electronic properties of GaAs 1Àx P x (0:0 x 1:0) nanowires (NWs) in zinc-blende (ZB) ($ 5 diameter $ 21 Å) and wurtzite (WZ) ($ 5 diameter $ 29 Å) phases are investigated by¯rst-principles calculations based on density functional theory (DFT). GaAs (x ¼ 0:0) and GaP (x ¼ 1:0) compound NWs in WZ phase are found energetically more stable than in ZB structural ones. In the case of GaAs 1Àx P x alloy NWs, the energetically favorable phase is found size and composition dependent. All the presented NWs have semiconductor characteristics. The quantum size e®ect is clearly demonstrated for all GaAs 1Àx P x (0:0 x 1:0) NWs. The band gaps of ZB and WZ structural GaAs compound NWs with $ 10 diameter $ 21 Å and $ 5 diameter $ 29 Å, respectively are enlarged by the addition of concentrations of phosphorus for obtaining GaAs 1Àx P x NWs proportional to the x values around 0.25, 0.50 and 0.75.

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Section: Calculation Methods and Nw Structuressupporting

confidence: 87%

Section: Calculation Methods and Nw Structuresmentioning

confidence: 99%

First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

Mohammad

Katırcıoğlu

2016

Int. J. Mod. Phys. C

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“…The band gaps of GaAs calculated by the LDA and GGA are 0.28 eV and 0.51 eV, respectively, which agree well with previous reports. 15 For AlAs, the LDA and GGA energy gaps are found to be 1.35 eV and 1.43 eV, respectively, which are also in good agreement with previous calculations. 16 Since there is a remarkable difference between the LDA and GGA results, and the GGA band gap is closer to the experimental value, we use only the GGA in the IF study.…”

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confidence: 89%

Band structure engineering and vacancy induced metallicity at the GaAs-AlAs interface

Kahaly¹,

Nazir²,

Schwingenschlögl³

2011

Applied Physics Letters

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We study the epitaxial GaAs-AlAs interface of wide gap materials by full-potential density functional theory. AlAs thin films on a GaAs substrate and GaAs thin films on an AlAs substrate show different trends for the electronic band gap with increasing film thickness. In both cases, we find an insulating state at the interface and a negligible charge transfer even after relaxation. Differences in the valence and conduction band edges suggest that the energy band discontinuities depend on the growth sequence. Introduction of As vacancies near the interface induces metallicity, which opens great potential for GaAs-AlAs heterostructures in modern electronics.

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“…Under P increase the cinnabar lattice transformed back to Cmcm [4], suggesting the possible stability of cinnabar on compression also [4,11]. The simple-cubic phase with a 16-atom basis (SC16), predicted to be thermodynamically stable between the ZB and Cmcm phases, within 10.5-14.5 GPa [12][13][14][15], was found to appear only after heating of the Cmcm phase above 400 K at P ∼ 14 GPa [5,6]. Other predicted intermediate lattices, for example, NaCl near 16 GPa [16,17], have not yet been observed.…”

Section: Introductionmentioning

confidence: 99%

Observation of a new high-pressure semimetal phase of GaAs from pressure dependence of the thermopower

Ovsyannikov

Shchennikov

2006

J. Phys.: Condens. Matter

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We report the use of the thermopower technique (Seebeck effect) as an effective tool for discovery of 'hidden' (for standard techniques, like x-ray, synchrotron, Raman, etc) phases of substances. Applying the thermopower technique to a set of GaAs single crystals pressurized in a sintered diamond anvil cell, we found an unknown high-pressure semimetal phase with the electron type of conductivity, similar to that recently discovered in ZnTe. A possible crystal structure of this phase is discussed. The pressure-temperature (P-T) phase diagrams of GaAs and ZnTe are compared.

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First-principles study of structural and electronic properties of different phases of GaAs

Cited by 31 publications

References 25 publications

First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

First-principles calculations for the structural and electronic properties of GaAs1−xPx nanowires

Band structure engineering and vacancy induced metallicity at the GaAs-AlAs interface

Observation of a new high-pressure semimetal phase of GaAs from pressure dependence of the thermopower

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