Energetics of growth on the c (4 X 4) reconstructed GaAs(001) surface and antisite formation: An ab initio approach

S. Kunsági-Máté, Carsten Schür, T. Marek, Horst P. Strunk

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

The growth process on the As-rich c(4x4)-reconstructed GaAs(001) surface via an As-Ga exchange is studied theoretically at the atomic level. Interaction energies are determined by the ab initio cluster method based on the Hartree-Fock formalism followed by a second-order Møller-Plesset correlation energy correction. The calculations show that the exchange process happens in three steps: (i) the As dimers in the As adsorption layer are converted to Ga-As heterodimers, (ii) the Ga atoms fill the missing dimer sites, and (iii) the Ga atoms replace the remaining As atoms in the Ga-As heterodimers. We find a stable surface structure with Ga-As heterodimers, in agreement with recent experiments. The elaborated growth sequence itself yields in addition a model for the formation of As antisite defects in the growing crystal.

Original languageEnglish
Article number193301
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number19
DOIs
Publication statusPublished - May 2004

Fingerprint

Dimers
Atoms
dimers
atoms
antisite defects
Crystal growth
Surface structure
formalism
Adsorption
Defects
adsorption
energy
crystals
gallium arsenide
Experiments
interactions

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

@article{48860224020f43f1876c63c925d7a619,
title = "Energetics of growth on the c (4 X 4) reconstructed GaAs(001) surface and antisite formation: An ab initio approach",
abstract = "The growth process on the As-rich c(4x4)-reconstructed GaAs(001) surface via an As-Ga exchange is studied theoretically at the atomic level. Interaction energies are determined by the ab initio cluster method based on the Hartree-Fock formalism followed by a second-order M{\o}ller-Plesset correlation energy correction. The calculations show that the exchange process happens in three steps: (i) the As dimers in the As adsorption layer are converted to Ga-As heterodimers, (ii) the Ga atoms fill the missing dimer sites, and (iii) the Ga atoms replace the remaining As atoms in the Ga-As heterodimers. We find a stable surface structure with Ga-As heterodimers, in agreement with recent experiments. The elaborated growth sequence itself yields in addition a model for the formation of As antisite defects in the growing crystal.",
author = "S. Kuns{\'a}gi-M{\'a}t{\'e} and Carsten Sch{\"u}r and T. Marek and Strunk, {Horst P.}",
year = "2004",
month = "5",
doi = "10.1103/PhysRevB.69.193301",
language = "English",
volume = "69",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Physical Society",
number = "19",

}

TY - JOUR

T1 - Energetics of growth on the c (4 X 4) reconstructed GaAs(001) surface and antisite formation

T2 - An ab initio approach

AU - Kunsági-Máté, S.

AU - Schür, Carsten

AU - Marek, T.

AU - Strunk, Horst P.

PY - 2004/5

Y1 - 2004/5

N2 - The growth process on the As-rich c(4x4)-reconstructed GaAs(001) surface via an As-Ga exchange is studied theoretically at the atomic level. Interaction energies are determined by the ab initio cluster method based on the Hartree-Fock formalism followed by a second-order Møller-Plesset correlation energy correction. The calculations show that the exchange process happens in three steps: (i) the As dimers in the As adsorption layer are converted to Ga-As heterodimers, (ii) the Ga atoms fill the missing dimer sites, and (iii) the Ga atoms replace the remaining As atoms in the Ga-As heterodimers. We find a stable surface structure with Ga-As heterodimers, in agreement with recent experiments. The elaborated growth sequence itself yields in addition a model for the formation of As antisite defects in the growing crystal.

AB - The growth process on the As-rich c(4x4)-reconstructed GaAs(001) surface via an As-Ga exchange is studied theoretically at the atomic level. Interaction energies are determined by the ab initio cluster method based on the Hartree-Fock formalism followed by a second-order Møller-Plesset correlation energy correction. The calculations show that the exchange process happens in three steps: (i) the As dimers in the As adsorption layer are converted to Ga-As heterodimers, (ii) the Ga atoms fill the missing dimer sites, and (iii) the Ga atoms replace the remaining As atoms in the Ga-As heterodimers. We find a stable surface structure with Ga-As heterodimers, in agreement with recent experiments. The elaborated growth sequence itself yields in addition a model for the formation of As antisite defects in the growing crystal.

UR - http://www.scopus.com/inward/record.url?scp=37649031169&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=37649031169&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.69.193301

DO - 10.1103/PhysRevB.69.193301

M3 - Article

AN - SCOPUS:37649031169

VL - 69

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 19

M1 - 193301

ER -