The pressure-induced structural transformation in cadmium selenide is studied with the isothermal-isobaric molecular-dynamics method and electronic-structure calculations based on the density-functional theory. The reversible transformation between the fourfold-coordinated wurtzite structure and the sixfold-coordinated rocksalt structure is successfully reproduced in the molecular-dynamics simulations, in which atomistic transition mechanisms including the existence of a metastable state as well as barrier states along the transition paths are observed. Accurate density-functional calculations confirm these transition paths. It is shown that there are at least three transition paths, which are characterized by atomic shifts in the (0001) plane of the wurtzite structure. The energy barrier for the transformation is found to be about 0.13 eV/ pair and is almost independent of the paths.

Structural transformation in gallium arsenide nanocrystals under pressure is studied using molecular-dynamics simulations on parallel computers. It is found that the transformation from fourfold to sixfold coordination is nucleated on the nanocrystal surface and proceeds inwards with increasing pressure. Inequivalent nucleation of the high-pressure phase at different sites leads to inhomogeneous deformation of the nanocrystal. This results in the transformed nanocrystal having grains of different orientations separated by grain boundaries. A new method based on microscopic transition paths is introduced to uniquely characterize grains and deformations.

Pressure-induced structural transformations in spherical and faceted gallium arsenide nanocrystals of various shapes and sizes are investigated with a parallel molecular-dynamics approach. The results show that the pressure for zinc blende to rocksalt structural transformation depends on the nanocrystal size, and all nanocrystals undergo nonuniform deformation during the transformation. Spherical nanocrystals above a critical diameter >/=44 A transform with grain boundaries. Faceted nanocrystals of comparable size have grain boundaries in 60% of the cases, whereas the other 40% are free of grain boundaries. The structure of transformed nanocrystals shows that domain orientation and strain relative to the initial zinc blende lattice are not equivalent. These observations may have implications in interpreting the experimental x-ray line shapes from transformed nanocrystals.

We develop a theory for the maximum achievable mobility in modulation-doped 2D GaAs-AlGaAs semiconductor structures by considering the momentum scattering of the 2D carriers by the remote ionized dopants which must invariably be present in order to create the 2D electron gas at the GaAsAlGaAs interface. The minimal model, assuming first order Born scattering by random quenched remote dopant ions as the only scattering mechanism, gives a mobility much lower (by a factor of 3 or more) than that observed experimentally in many ultra high-mobility modulation-doped 2D systems, establishing convincingly that the model of uncorrelated scattering by independent random remote quenched dopant ions is often unable to describe the physical system quantitively. We theoretically establish that the consideration of spatial correlations in the remote dopant distribution can enhance the mobility by (up to) several orders of magnitudes in experimental samples. The precise calculation of the carrier mobility in ultra-pure modulation-doped 2D semiconductor structures thus depends crucially on the unknown spatial correlations among the dopant ions in the doping layer which may manifest sample to sample variations even for nominally identical sample parameters (i.e., density, well width, etc.), depending on the details of the modulation-doping growth conditions.