New Classical Potential For Accurate Simulation of Atomic Processes in Si
| Title: | New Classical Potential For Accurate Simulation of Atomic Processes in Si |
| Author: |
Kaxiras, Efthimios; Pandey, K. C.
Note: Order does not necessarily reflect citation order of authors. |
| Citation: | Kaxiras, Efthimios,and K. C. Pandey. New classical potential for accurate simulation of atomic processes in Si. Physical Review B 38, no. 17: 12736-12739. |
| Full Text & Related Files: |
Kaxiras_AccSimulAtomicProc.pdf (734.0Kb; PDF) 
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| Abstract: | In 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. |
| Published Version: | http://dx.doi.org/10.1103/PhysRevB.38.12736 |
| Terms of Use: | This article is made available under the terms and conditions applicable to Other Posted Material, as set forth at http://nrs.harvard.edu/urn-3:HUL.InstRepos:dash.current.terms-of-use#LAA |
| Citable link to this page: | http://nrs.harvard.edu/urn-3:HUL.InstRepos:2958647 |
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