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When Ge is grown epitaxially on Si(001), the 4% mismatch between the lattice parameters of Ge and Si can produce a regular two-dimensional grid of (a/2) [1,±1,0] edge dislocations at the interface, a checkerboard with a spacing of ∼ 100 Å. We have performed classical molecular dynamical simulations of this checkerboard in large microcrystals. The results show the expected 5-fold plus 7-fold ring structure at the cores of the individual dislocations, and a new closed symmetric structure of 18 atoms at their intersections. Tetrahedral coordination is everywhere retained, with relatively small changes in the bond lengths of less than 10% and in the bond angles of less than 25%. The energetics and dislocation offset of the system are explored for the Stillinger-Weber and Tersoff potentials.
We have made detailed measurements of phonon frequencies along all high-symmetry directions on a large single crystal of Cu0.84Al0.16 at room temperature. Phonon frequencies were ascertained to better than ±0.03 meV. Inter-atomic force constants and vibrational density of states were calculated by performing a Born-von Karman analysis on the complete set of phonon dispersion curves. In contrast to the case of pure Cu, no evident Kohn anomaly (neither in the phonon dispersion itself nor in the derivatives) was observed near the expected wave vector q=2kF. The absence of Kohn anomalies in the present system could be due either to a smeared out Fermi surface or to the possibility that the electron-electron interaction which screens the inter-ionic potential is not the dominant interaction in the system; i.e. the existence of Kohn anomalies in these alloys may depend mainly on the details of the electron-phonon interaction.
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