Oxygen vacancy configuration of δ‐Bi₂O₃: an ab initio study

Abstract

Abstract The oxygen vacancy configurations and electronic structures of δ‐Bi 2 O 3 have been studied using the ab initio calculation full‐potential linearized augmented plane‐wave (FPLAPW) method and considering the relativistic effect in Bi atoms in terms of spin–orbital coupling. Three vacancy structures, 〈111〉, 〈110〉 and 〈100〉, were analysed. It was found that the layered δ‐Bi 2 O 3 with 〈110〉 vacancy alignment is the most stable. An indirect band gap of 0.46 eV was observed for this structure. Additionally, the role of lone‐pair electrons as well as polarization during the diffusion of oxygen atoms have been investigated. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)