The oxygen vacancy configurations and electronic structures of δ-Bi2O3 were

studied using the ab initio calculation full-potential linearized augmented planewave

method and considering the relativistic effect in Bi atoms in terms of spinorbital

coupling. Three vacancy structures, <111>, <110> and <100>, were

analysed. It was found that the layered δ-Bi2O3 with <110> vacancy alignment was

the most stable. An indirect band gap of 0.46eV was observed for this structure.

Additionally, the role of lone-pair electrons as well as polarization during the

diffusion of oxygen atoms were investigated.

Oxygen Vacancy Configuration of δ-Bi2O3: an Ab Initio Study. G.Zhong, Y.Wang,

Z.Dai, J.Wang, Z.Zeng: Physica Status Solidi B, 2009, 246[1], 97-101