The first principle electronic states calculation of an mechanochem i ca I reaction for ultra-smoothing and applying to a development of processing tecnique

本研究采用第一性原理计算方法计算了磨料-工件界面邻域的电子态。结果表明，在表面羟基对硅片起去除作用的硅磨料抛光过程中，当硅磨料接近硅片表面时，硅片的内部电子态基本相同。但是，氧化钡磨料作为固相反应中的一种抛光剂，对硅片，特别是硅片的第一层和第二层的内部电子状态进行抛光。

In this study, the electronic state of an abrasive-work interface neighborhood was calculated by a first principles calculation. In these results, in case of Silica abrasives which the surface hydroxyl contribute the removal action of the Si wafer in a polish, the internal electronic states of the Si wafer were almost same when Silica abrasives were approaching to Si wafer surface. But, Barium oxide abrasives which act as the solid phase reaction in a polish, internal electronic states of the Si wafer, especially the first and second layer of Si wafer.