Abstract
The authors present molecular dynamical simulations of liquid silicon using the tight-binding approximation for electron-mediated interactions. Several structural and dynamical properties of liquid silicon are calculated and compared with the results of ab initio and classical molecular dynamics. The tight-binding model with parameters fitted to bulk crystalline properties is found to be very successful in characterizing the liquid state, which facilitates large-scale dynamical simulations.
Original language | English |
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Article number | 017 |
Pages (from-to) | 7455-7464 |
Number of pages | 10 |
Journal | Journal of physics: Condensed matter |
Volume | 3 |
Issue number | 38 |
DOIs | |
Publication status | Published - 1991 |
MoE publication type | A1 Journal article-refereed |