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The GaAs(001)-c(4x4) surface was studied using ab initio atomistic thermodynamics based on density-functional theory calculations. We demonstrate that in a range of stoichiometries, between those of the conventional three As-dimer and the new three Ga-As-dimer models, there exists a diversity of atomic structures featuring Ga-As heterodimers. These results fully explain the experimental scanning tunneling microscopy images and are likely to be relevant also to the c(4x4)-reconstructed (001) surfaces of other III-V semiconductors.

physical review letters

Atomic Structure of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">G</mml:mi><mml:mi mathvariant="normal">a</mml:mi><mml:mi mathvariant="normal">A</mml:mi><mml:mi mathvariant="normal">s</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mn>001</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mo>−</mml:mo><mml:mi>c</mml:mi><mml:mo stretchy="false">(</mml:mo><mml:mn>4</mml:mn><mml:mo>×</mml:mo><mml:mn>4</mml:mn><mml:mo stretchy="false">)</mml…

Atomic Structure of theGaAs(001)−c(4×4)