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We investigate Ge mixing at the Si(001) surface and characterize the $2\timesN$ Si(001) reconstruction by means of hybrid quantum and molecular mechanicscalculations (QM/MM). Avoiding fake elastic dampening, this scheme allows tocorrectly take into account long range deformation induced by reconstruted anddefective surfaces. We focus in particular on the dimer vacancy line (DVL) andits interaction with Ge adatoms. We first show that calculated formationenergies for these defects are highly dependent on the choice of chemicalpotential and that the latter must be chosen carefully. Characterizing theeffect of the DVL on the deformation field, we also find that the DVL favors Gesegregation in the fourth layer close to the DVL. Using theactivation-relaxation technique (ART nouveau) and QM/MM, we show that a complexdiffusion path permits the substitution of the Ge atom in the fourth layer,with barriers compatible with mixing observed at intermediate temperature.

Strain effect and intermixing at the Si surface: A hybrid quantum and molecular mechanics study