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

• Published in: Physica Status Solidi (b) 2009-01, Vol.246 (1), p.97-101
• Main Authors: Zhong, Guohua, Wang, Yao, Dai, Zhenxiang, Wang, Jianglong, Zeng, Zhi
• Format: Article
• Language: English
• Subjects: 61.72.jd; 66.30.hd; 71.20.Ps; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Defects and impurities in crystals; microstructure; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Other inorganic compounds; Physics; Point defects (vacancies, interstitials, color centers, etc.) and defect clusters; Structure of solids and liquids; crystallography
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200844271

The oxygen vacancy configurations and electronic structures of δ‐Bi2O3 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‐Bi2O3 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)