摘要
采用密度泛函理论对若干钛酸钡(111)表面的几何结构和电子态进行了研究。几何结构的数据表明,表面弛豫效应随着原子层数增加逐渐减弱,最后达到弛豫平衡。Mulliken电荷和态密度的计算结果则证实,表面缺陷的存在、表面氧原子的吸附以及表面电子态的变化都可以使表面原子的电荷发生变化,这对于极化表面极性补偿条件的实现是非常有利的。
The geometries and electronic states of several BaTiO3 （ 111 ） surfaces were investigated by density func- tional theory（ DFF）. The geometry data revealed that the surface relaxation effect is damped with increasing number of atomic layers, and the relaxation equilibrium is established finally. According to the Mulliken charges and densi- ty of states （ DOSs）, it can be confirmed that the surface atomic charges can be changed via surface defects, ad- sorption of surface atoms, and variations of surface electronic states, and these changes are very favorable for the fulfillment of the polarity compensation condition for polar surfaces.
出处
《黑龙江大学自然科学学报》
CAS
北大核心
2012年第6期786-790,共5页
Journal of Natural Science of Heilongjiang University
基金
黑龙江省教育厅科学技术研究项目(11551340)
关键词
密度泛函理论
钙钛矿
极化表面
电子结构
density functional theory
perovskites
polar surface
electronic structures
