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】

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