分子动力学
无定形固体
原子间势
材料科学
布里渊区
采样(信号处理)
分子物理学
悬空债券
从头算
化学物理
统计物理学
计算化学
物理
硅
凝聚态物理
化学
结晶学
光学
量子力学
探测器
冶金
作者
D. A. Drabold,Peter A. Fedders,Otto F. Sankey,John D. Dow
出处
期刊:Physical review
日期:1990-09-15
卷期号:42 (8): 5135-5141
被引量:93
标识
DOI:10.1103/physrevb.42.5135
摘要
A new procedure for generating networks of Si atoms with the properties of amorphous Si is presented. We have used ab initio molecular-dynamics simulations and a simple simulation procedure to produce cells with radial distribution functions, coordination defect concentrations, and vibrational densities of states in excellent agreement with experiment. A comparison of our method is made with other techniques and the conditions under which specific kinds of defects occur in simulations (e.g., floating or dangling bonds) is discussed. Implications to calculations using semiempirical angle-dependent potentials is briefly discussed. We have found that Brillouin-zone sampling significantly affects interatomic forces, and that the final amorphous structures obtained are dependent upon the sampling scheme used.
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