Berlin 2005 – scientific programme
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HL: Halbleiterphysik
HL 5: Grenz- und Oberfl
ächen
HL 5.3: Talk
Friday, March 4, 2005, 11:15–11:30, TU P-N202
Interatomic bond-order potentials for modelling the growth of semiconductor films — •Ralf Drautz1, Duc Nguyen-Manh2, Dewey A Murdick3, Xiaowang Zhou3, Brian Gillespie3, Haydn N G Wadley3, and David G Pettifor1 — 1Department of Materials, University of Oxford, Oxford, UK — 2Theory Modelling Department, Culham Science Centre/UKAEA, Abingdon, UK — 3School of Engineering and Applied Science, University of Virginia, Charlottesville VA, USA
Interatomic potentials for simulating the growth of semiconductor films must be able to describe bond breaking and remaking naturally within their remit. In this talk we outline the derivation of interatomic bond-order potentials (BOPs) for sp-valent systems by two well defined approximations within density functional theory. The resulting BOPs include a systematic variation of the bond order with band filling as well as environment dependent screening and are therefore applicable to sp-valent systems in general. As an example, we will discuss simulations of the growth of Si thin films.