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Atomic and electronic structure of Bi/GaAs(001)-α2(2 × 4)

D Usanmaz1, M Çakmak1 and Ş Ellialtioğlu2

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We report an ab initio pseudopotential calculation for the atomic and electronic structure of Bi/GaAs(001)-α2(2 × 4). Three structural models with Bi coverages of Θ = 1/4 are considered, containing one Bi dimer or two Bi–As mixed dimers. According to our calculations for this coverage, the atomic model of the Bi/GaAs(001)-(2 × 4) reconstruction is similar to the α2 structure of the clean GaAs(001)-(2 × 4) surface in which the top As dimer is replaced by a Bi dimer. This result is in agreement with the most recent scanning tunneling microscopy work.


PACS

73.20.At Surface states, band structure, electron density of states

68.35.B- Structure of clean surfaces (and surface reconstruction)

71.15.Dx Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)

68.35.Ct Interface structure and roughness

73.20.Hb Impurity and defect levels; energy states of adsorbed species

Subjects

Condensed matter: electrical, magnetic and optical

Surfaces, interfaces and thin films

Dates

Issue 26 (2 July 2008)

Received 11 December 2007, in final form 18 April 2008

Published 22 May 2008



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