First-principles study of Sb-stabilized GaSb(001) surface reconstructions

Righi, Maria Clelia; Magri, Rita; Bertoni, Carlo Maria

doi:10.1103/physrevb.71.075323

Cited by 29 publications

(35 citation statements)

References 15 publications

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“…Figure 4͑a͒ shows the present theoretical surface phase diagram for the GaSb͑100͒ surface. It should be noted that the features of this phase diagram are in a very good agreement with the previous calculations 8 and measurements. 7 Similar surface phase diagram is shown for the InSb͑100͒ surface in Fig.…”

Section: Resultssupporting

confidence: 78%

“…2͑a͒-2͑e͒, have been recently proposed for them on the basis of high-resolution STM findings and theoretical calculations. 7 Separate total-energy calculations supported these models, 8 which show that the Sb/III-Sb͑100͒ surfaces are, in fact, composed of ͑4 ϫ 3͒ unit cells including mixed III-Sb dimers. Another significant difference is that the models in Figs.…”

Section: Introductionmentioning

confidence: 88%

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Bismuth-stabilizedc(2×6)reconstruction on a InSb(100) substrate: Violation of the electron counting model

et al. 2010

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By means of scanning tunneling microscopy/spectroscopy ͑STM/STS͒, photoelectron spectroscopy, and first-principles calculations, we have studied the bismuth ͑Bi͒ adsorbate-stabilized InSb͑100͒ substrate surface which shows a c͑2 ϫ 6͒ low-energy electron diffraction pattern ͓thus labeled Bi/ InSb͑100͒c͑2 ϫ 6͒ surface͔ and which includes areas with metallic STS curves as well as areas with semiconducting STS curves. The firstprinciples phase diagram of the Bi/InSb͑100͒ surface demonstrates the presence of the Bi-stabilized metallic c͑2 ϫ 6͒ reconstruction and semiconducting ͑4 ϫ 3͒ reconstruction depending on the chemical potentials, in good agreement with STS results. The existence of the metallic c͑2 ϫ 6͒ phase, which does not obey the electron counting model, is attributed to the partial prohibition of the relaxation in the direction perpendicular to dimer rows in the competing reconstructions and the peculiar stability of the Bi-stabilized dimer rows. Based on ͑i͒ first-principles phase diagram, ͑ii͒ STS results, and ͑iii͒ comparison of the measured and calculated STM and photoemission data, we show that the measured Bi/ InSb͑100͒c͑2 ϫ 6͒ surface includes metallic areas with the stable c͑2 ϫ 6͒ atomic structure and semiconducting areas with the stable ͑4 ϫ 3͒ atomic structure.

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Section: Resultssupporting

confidence: 78%

Section: Introductionmentioning

confidence: 88%

Bismuth-stabilizedc(2×6)reconstruction on a InSb(100) substrate: Violation of the electron counting model

et al. 2010

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“…To find possible previously missed stable structures in the (2 × 10) region, we calculate the structures and energies of the known stable reconstructions [4,7] and consider further models sketched in Fig. 1.…”

Section: Resultsmentioning

confidence: 99%

“…Electronically, a violation of the ECR would lead to a metallic surface. Recent total energy calculations employing density functional theory (DFT) predict only reconstructions with (4×3)-symmetry: α(4×3), β(4×3), and γ(4×3) with increasing Sb chemical potential µ Sb [4,7] to be stable for the GaSb(001) surface. The experimentally observed diffraction patterns (1×3) [8,9] and c(2×6) [2,10] can be explained on the basis of these results taking into account characteristic disorder in the arrangements of the unit cells [11].…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of GaSb(001)-c(210) and (210) Reconstructions

Romanyuk

Braun

Grosse

2009

e-J. Surf. Sci. Nanotechnol.

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GaSb(001) surface reconstructions with the experimentally observed (2 × 10) and c(2 × 10) symmetry are investigated employing density functional theory. Total energy calculations are carried out for a significant number of reconstructions, including the previously suggested metallic structures and new models which fulfill the electron counting rule. Special attention is given to the incorporation of Ga atoms during the initial steps of growth. It is shown, that none of these reconstructions is thermodynamically stable. This suggests that (2 × 10) and c(2 × 10) structures are kinetically stabilized under experimental conditions.

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“…1) [6,10]. Unlike the (n Â 5) phases, they obey the ECR and remain the most stable known reconstructions of GaSb(001) under Sb-rich conditions [7,10].…”

mentioning

confidence: 98%

Optical properties of GaSb(001)‐c(2 × 6): The role of surface antisite defects

Hogan

Magri

Sole

2010

Physica Status Solidi (b)

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We consider the formation of surface antisite defects on a previously proposed model for the GaSb(001)-c(2 Â 6) surface. Based on ab initio total energy calculations, we show how these defects stabilize the otherwise metallic surface and how their formation is driven by the excess charge associated with the Sbrich surface conditions. The surface-sensitive optical technique of reflectance anisotropy spectroscopy is shown to be crucial for detecting the defects, and computation of spectra yields a good agreement with experiment when defects are included in the surface reconstruction.

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First-principles study of Sb-stabilized GaSb(001) surface reconstructions

Cited by 29 publications

References 15 publications

Bismuth-stabilizedc(2×6)reconstruction on a InSb(100) substrate: Violation of the electron counting model

Bismuth-stabilizedc(2×6)reconstruction on a InSb(100) substrate: Violation of the electron counting model

Ab Initio Study of GaSb(001)-c(210) and (210) Reconstructions

Optical properties of GaSb(001)‐c(2 × 6): The role of surface antisite defects

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First-principles study of Sb-stabilized GaSb(001) surface reconstructions

Cited by 29 publications

References 15 publications

Bismuth-stabilizedc(2×6)reconstruction on a InSb(100) substrate: Violation of the electron counting model

Bismuth-stabilizedc(2×6)reconstruction on a InSb(100) substrate: Violation of the electron counting model

Ab Initio Study of GaSb(001)-c(2*10) and (2*10) Reconstructions

Optical properties of GaSb(001)‐c(2 × 6): The role of surface antisite defects

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Ab Initio Study of GaSb(001)-c(210) and (210) Reconstructions