The Aquila Digital Community The Aquila Digital Community Large and Realistic Models of Amorphous Silicon Large and Realistic Models of Amorphous Silicon
The Aquila Digital Community The Aquila Digital Community Large and Realistic Models of Amorphous Silicon Large and Realistic Models of Amorphous Silicon
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通讯作者：
Dale J. Igram;Bishal Bhattarai;P. Biswas;David Alan Drabold
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作者：
Dale J. Igram;Bishal Bhattarai;P. Biswas;David Alan Drabold
分析了非晶硅模型的结构、电子和振动特性。为了进行这种分析，已经计算出了几种不同尺寸的模型。结果表明，最近开发的一种称为力增强原子细化（FEAR）的结构建模算法提供了与实验中子和x射线衍射数据一致的结果，而产生的总能量低于常规方案。我们还表明，一个大的模型（~ 500个原子）和一个完整的基础是必要的，以适当地描述振动和热性质。我们计算了a -Si的密度，并与实验结果进行了比较。
Amorphous silicon ( a -Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed structural modeling algorithm known as force-enhanced atomic refinement (FEAR) provides results in agreement with experimental neutron and x-ray diffraction data while producing a total energy below conventional schemes. We also show that a large model ( ∼ 500 atoms) and a complete basis is necessary to properly describe vibrational and thermal properties. We compute the density for a -Si, and compare with experimental results.