arXiv subjects

Michel Bockstedte

Publications and source records attributed to Michel Bockstedte.

21 records · Page 2Linked to original sources

arXiv1997

Ab initio molecular dynamics study of the desorption of D_2 from Si(100)

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D$_2$ and silicon degrees of freedom during the desorption process. The calculations show that a considerable part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with thermal desorption experiments; the mean kinetic energy, however, is larger than found in a laser-induced desorption experiment. We discuss possible reasons for this discrepancy.

mtrl-th↗

arXiv1996

Theory of self-diffusion in GaAs

Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our analysis suggests that the vacancy migrates by second nearest neighbour hops. the calculated self-diffusion constant is in good agreement with the experimental value obtained in ^69 GaAs/ ^71 GaAs isotope heterostructures and at significant variance with that obtained earlier from interdiffusion experiments in GaAlAs/GaAs-heterostructures.

cond-mat.mtrl-sci↗

arXiv1996

Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The calculations show that part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with experiments; the mean kinetic energy, however, is larger than found in experiments.

mtrl-th↗