An ab initio pseudopotential calculation was made of the atomic and electronic structure of Bi/GaAs(001)-α2(2 x 4). Three structural models, with Bi coverages of ¼ were considered, containing one Bi dimer or two Bi–As mixed dimers. According to the calculations for this coverage, the atomic model of the Bi/GaAs(001)-(2 x 4) reconstruction was similar to the α2 structure of the clean GaAs(001)-(2 x 4) surface in which the top As dimer was replaced by a Bi dimer. This result was in agreement with the most recent scanning tunnelling microscopy work.

Atomic and Electronic Structure of Bi/GaAs(001)-α2(2 x 4). D.Usanmaz, M.Çakmak, Ş.Ellialtioğlu: Journal of Physics - Condensed Matter, 2008, 20[26], 265003 (5pp)