Abstract
The structural and energetic properties of the $\mathrm{Pb}\mathrm{Te}∕\mathrm{Cd}\mathrm{Te}(100)$, (110), and (111) interfaces are investigated using an ab initio pseudopotential method within a slab approximation. A scheme is proposed to calculate interface energies for polar faces with a resulting dipole moment. The atomic relaxation gives rise to similar effects as those observed for free surfaces. At (110) interfaces the rebonding leads to pronounced additional lateral displacements. The $\mathrm{Pb}\mathrm{Te}∕\mathrm{Cd}\mathrm{Te}(111)$ interface is the most energetically stable interface studied. The interface energies are used to predict the equilibrium crystal shape of a PbTe quantum dot embedded in a CdTe host matrix by means of a Wulff construction.
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