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采用DFT -DVM计算程序中的原子簇模型对La ,Ca改性及含有缺陷的La,Ca改性PbTiO3纳米晶进行了量子化学计算 ,得到了晶体中的电荷分布规律、总能、总态密度及轨道能级 ,并对晶体的成键情况进行了分析 .
The atomic cluster model in DFT-DVM calculation program was used to calculate the charge distribution regularity, total energy and total state density of La and Ca-modified PbTiO3 nanocrystals. And orbital energy level, and the bonding of the crystal was analyzed.