New Classical Potential For Accurate Simulation of Atomic Processes in Si
Pandey, K. C.
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CitationKaxiras, Efthimios,and K. C. Pandey. New classical potential for accurate simulation of atomic processes in Si. Physical Review B 38, no. 17: 12736-12739.
AbstractIn a critical evaluation, we show that existing classical potentials are not suitable for calculating the energy of realistic atomic processes in Si. We present a new potential which is especially suited to simulate processes in the diamond lattice rather than in high-energy bulk structures of Si. Our potential is based on a very large quantum-mechanical data base. It consists of two- and three-body terms with short-range separable forms, and reproduces accurately the energy surface for atomic exchange in Si. Thus, it is ideally suited for molecular dynamics simulations of atomic processes in Si.
Citable link to this pagehttp://nrs.harvard.edu/urn-3:HUL.InstRepos:2958647
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