Theory of Self-Diffusion in GaAs*

Bockstedte, Michel; Scheffler, Matthias

doi:10.1524/zpch.1997.200.part_1_2.195

Cited by 38 publications

(42 citation statements)

References 25 publications

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“…The reaction energy decreases from 0 eV to Ϫ0.7 eV as the Fermi level is moved from the VBM to the CBM, and this reaction also involves electron transfer. Qualitatively the Reaction ͑8͒ is similar to that found for GaAs by Bockstedte and Scheffler, 28 although in GaAs higher values are found for the reaction energy. For GaAs, for which the diffusion experiments are typically performed in n-type or intrinsic material, these authors considered the nearest-neighbor hops irrelevant due to the instability of V As As Ga in the negative charge state.…”

Section: A Nearest-neighbor Diffusion Mechanismsupporting

confidence: 86%

Native defects and self-diffusion in GaSb

Hakala

Puska

Nieminen

2002

Journal of Applied Physics

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The native defects in GaSb have been studied with first-principles total-energy calculations. We report the structures and the formation energies of the stable defects and estimate the defect concentrations under different growth conditions. The most important native defect is the Ga Sb antisite, which acts as an acceptor. The other important defects are the acceptor-type Ga vacancy and the donor-type Ga interstitial. The Sb vacancies and interstitials are found to have much higher formation energies. A metastable state is observed for the Sb Ga antisite. The significantly larger concentrations of the Ga vacancies and interstitials compared to the corresponding Sb defects is in accordance with the asymmetric self-diffusion behavior in GaSb. The data supports the next-nearest-neighbor model for the self-diffusion, in which the migration occurs independently in the different sublattices. Self-diffusion is dominated by moving Ga atoms.

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Section: A Nearest-neighbor Diffusion Mechanismsupporting

confidence: 86%

Native defects and self-diffusion in GaSb

Hakala

Puska

Nieminen

2002

Journal of Applied Physics

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“…[12][13][14] In agreement with the calculations for bulk GaAs, we also report here that for bulk InP the ͓V P − P In ͔ complex is more stable than V In for p type up to semi-insulating conditions. In a computational study, Schwarz et al 11 found the Ga vacancy on GaP ͑110͒ to maintain the C 1h symmetry.…”

Section: Migration Barriersupporting

confidence: 90%

“…In bulk GaAs, earlier calculations have shown that the cation vacancy is metastable with respect to the formation of a defect complex consisting of an anion vacancy and an anion antisite. [12][13][14] We here present ab initio calculations on cation vacancies on the InSb, InAs, InP, GaP, and GaAs ͑110͒ surfaces in which we find the ideal isolated cation vacancy to be unstable against the formation of an asymmetric defect complex. This complex is formed by an anion from the top layer moving in to occupy the cation vacancy site, giving rise to an anion antisite-anion vacancy defect complex, which breaks the C 1h symmetry.…”

Section: Introductionmentioning

confidence: 98%

Breakdown of cation vacancies into anion vacancy-antisite complexes on III-V semiconductor surfaces

et al. 2008

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An asymmetric defect complex originating from the cation vacancy on ͑110͒ III-V semiconductor surfaces which has significantly lower formation energy than the ideal cation vacancy is presented. The complex is formed by an anion from the top layer moving into the vacancy, leaving an anion antisite-anion vacancy defect complex. By calculating the migration barrier, it is found that any ideal cation vacancies will spontaneously transform to this defect complex at room temperature. For stoichiometric semiconductors the defect formation energy of the complex is close to that of the often-observed anion vacancy, giving thermodynamic equilibrium defect concentrations on the same order. The calculated scanning tunneling microscopy ͑STM͒ plot of the defect complex is also shown to be asymmetric in the ͓110͔ direction, in contrast to the symmetric one of the anion vacancy. This might therefore explain the two distinct asymmetric and symmetric vacancy structures observed experimentally by STM.

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“…Questions addressed with pseudopotentials provided by this code, or its earlier version, range from phase transitions [10,11], defects in semiconductors [12][13][14], the structure of and diffusion on surfaces of semiconductors [15][16][17], simple metals [18], and transition metals [19][20][21], up to surface reactions [22,23], including molecules [24,25] of first-row species.…”

Section: Nature Of the Physical Problemmentioning

confidence: 99%

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

Fuchs

Scheffler

1999

Computer Physics Communications

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1,419

671

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The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximation and the generalized gradient approximation for exchange and correlation are implemented.

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Theory of Self-Diffusion in GaAs*

Cited by 38 publications

References 25 publications

Native defects and self-diffusion in GaSb

Native defects and self-diffusion in GaSb

Breakdown of cation vacancies into anion vacancy-antisite complexes on III-V semiconductor surfaces

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

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