1ST PRINCIPLES SIMULATION OF LIQUID SILICON

被引：16

作者：

CHELIKOWSKY, JR

BINGGELI, N

机构：

[1] Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, Minneapolis

来源：

SOLID STATE COMMUNICATIONS | 1993年 / 88卷 / 05期

关键词：

D O I：

10.1016/0038-1098(93)90229-G

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a simulation method based on ah initio pseudopotentials and quantum forces to examine the properties of liquid silicon. Our simulation does not use fictitious electron dynamics. We employ Langevin dynamics to thermalize the liquid. Once the desired temperature has been achieved, the Langevin ''viscosity'' term is turned off to examine dynamical properties. No ''ad hoc'' dynamics need be employed to equilibrate the system to the desired temperature. Results for liquid silicon including the pair correlation function, electronic structure and self-diffusion parameters are presented and compared to previous calculations, and to experiment.

引用

页码：381 / 385

页数：5

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