1 research outputs found
Ge-substitutional defects and the r3xr3 <--> 3x3 transition in alpha--SnGe(111)
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.Comment: 4 pages, Revtex, 7 Encapsulated Postscript figures, uses epsf.sty.
Submitted to Phys. Rev. Let