D Usanmaz et al 2008 J. Phys.: Condens. Matter 20 265003 doi:10.1088/0953-8984/20/26/265003
D Usanmaz1, M Çakmak1 and Ş Ellialtioğlu2
Show affiliationsWe 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.
73.20.At Surface states, band structure, electron density of states
68.35.B- Structure of clean surfaces (and surface reconstruction)
68.35.Ct Interface structure and roughness
73.20.Hb Impurity and defect levels; energy states of adsorbed species
Issue 26 (2 July 2008)
Received 11 December 2007, in final form 18 April 2008
Published 22 May 2008
D Usanmaz et al 2008 J. Phys.: Condens. Matter 20 265003
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