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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.