La,Ca改性及缺陷PbTiO_3纳米晶的DFT-DVM计算研究

Density function study on La, Ca modified and vacancy defect lead titate nanocrystals

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 .

Calculations of charge distribution, total density of states ,total energy and energy level have been carried out, using Discrete Variational Local Density Functional Method, for lanthanum- or calcium- doped and vacancy defect PT nanocrystals of different grain sizes. The cluster model was used in the calculation. Bonding condition in nanocrystals was discussed.