DV-X_a计算a-SiO_2电子结构

CALCULATIONS FOR ELECTRONIC STRUCTURE OF a-SiO2

利用离散变分X_(?)(DV-X(?))的方法,非经验地计算非晶二氧化硅(a-SiO_2)电子结构,得到了与实验值较一致的结果,并研究a-SiO_2体结构畸变对a-SiO_2电子结构的影响.

Using the discrete-variational DV-Xα method, we calculated the electronic structure of amorphous silicon oxide (a-SiO2) non-empirecally. The results obtained are in good agreement with the experimental data. We also evaluated the correlations between the calculated electronic structures and the local structural distortions in a-SiO2.