Ge-substitutional defects and the r3xr3 <--> 3x3 transition in alpha--SnGe(111)

Details Ge-substitutional defects and the r3xr3 <--> 3x3 transition in alpha--SnGe(111) Ge-substitutional defects and the r3xr3 <--> 3x3 transition in alpha--SnGe(111)

2001-07-05

arxiv.org/abs/cond-mat/0107121v1

Physics

Condensed Matter

Materials Science

4 pages, Revtex, 7 Encapsulated Postscript figures, uses epsf.sty. Submitted to Phys. Rev. Lett

Scientific paper

10.1088/0953-8984/14/30/305

The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect induces a very local distortion of the 3x3 reconstruction, confined to a significant downwards displacement (-0.31 A) at the defect site and a modest upward displacement (0.05 A) of the three Sn nearest neighbours with partially occupied dangling bonds. Dynamical fluctuations between the two degenerate ground states yield the six-fold symmetry observed around a defect in the experiments at room temperature. Defect-defect interactions are controlled by the energetics of the deformation of the 3x3 structure: They are negligible for defects on the honeycomb lattice and quite large for a third defect on the hexagonal lattice, explaining the low temperature defect ordering.

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