Ab initio molecular dynamics simulations of liquid GaAs

被引：16

作者：

Godlevsky, V ^{[1
]}

Chelikowsky, JR ^{[1
]}

机构：

[1] Univ Minnesota, Minnesota Supercomp Inst, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 109卷 / 17期

关键词：

D O I：

10.1063/1.477408

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report results for the electronic, structural and dynamical properties of liquid GaAs simulated by using ab initio molecular dynamics. Results for the total and partial structure factors, self-diffusion properties, pair correlation and angular distribution functions, and the electronic density of states are presented. Our calculated structure factor and pair correlation functions are in good agreement with available experimental data. A "common neighbor" cluster analysis is used to examine the structure of the liquid. (C) 1998 American Institute of Physics. [S0021-9606(98)50341-8].

引用

页码：7312 / 7318

页数：7

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