期刊论文详细信息
TIGHT-BINDING MOLECULAR-DYNAMICS STUDY OF LIQUID SI | |
Article | |
关键词: STRUCTURAL-PROPERTIES; ELECTRONIC-PROPERTIES; SILICON; GE; POTENTIALS; SURFACES; PHASES; ENERGY; | |
DOI : 10.1103/PhysRevB.45.12227 | |
来源: SCIE |
【 摘 要 】
We have carried out molecular-dynamics simulation of liquid Si using the tight-binding Hamiltonian proposed by Goodwin, Skinner and Pettifor. The simulation results on the structural and dynamical properties (radial and angular distribution functions, the electronic density-of-states, and the diffusion constant) are presented and compared with results from classical-potential simulation and ab initio molecular dynamics (Car-Parrinello method).
【 授权许可】
Free