摘要
为了研究高压下不同点缺陷浓度对氧化镁电导率的影响,本文采用第一性原理方法,计算了含有不同氧空位浓度的氧化镁超原胞(63原子和95原子)在90 GPa压力下的电子能带结构,结果显示中性氧空位浓度的变化对氧化镁电导率的影响很小,表明氧空位不是引起氧化镁电导率在高压下变化的起因.
In order to analyze how the point defects affect the conductivity of MgO, we stimulated the electronic band structure of supper cell MgO crystal （63 atoms and 95 atoms） with the O vancancy under 90 GPa by adopting the ab-initio method. The results showed that the neutral O vancancy concentration has little effect on the electronic conductivity of MgO, which means the neural O vancancy is not the reason for the conductivity change observed in experiment.
出处
《山西师范大学学报（自然科学版）》
2011年第3期66-68,共3页
Journal of Shanxi Normal University(Natural Science Edition)
关键词
第一性原理
高压
空位浓度
氧化镁
电导率
first princiles calculation
high pressure
density of vancancy
MgO
conductivity
