An ab initio study of oxide ion dynamics in type-II Bi3NbO7. Issue 43 (1st October 2015)

• Record Type: Journal Article
• Authors: Krynski, M.; Wrobel, W.; Dygas, J. R.; Malys, M.; Krok, F.; Abrahams, I.
• Is Part Of: Journal of materials chemistry. Volume 3:Issue 43(2015)
• Page Start: 21882
• Page End: 21890
• Publication Date: 2015-10-01
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c5ta03989d
• Languages: English
• ISSNs: 2050-7488

Abstract

Abstract : Oxide ion dynamics in the type-II phase of Bi3 NbO7 have been studied using a series of DFT molecular dynamics calculations. Abstract : Oxide ion dynamics in the type-II phase of Bi3 NbO7 have been studied using a series of DFT molecular dynamics calculations. Coordination numbers and angular distribution functions for both bismuth and niobium cations were analysed. A strong preference for octahedral coordination of niobium cations was observed. This has the effect of reducing the overall number of mobile vacancies in the system. Energy landscapes for the system revealed low-energy barriers for oxide ion jumps in the 〈100〉 direction. Whilst oxide ion jumps were found to occur around both cations, only around bismuth cations do the jumps result in significant long-range movement of oxide ions, with those around niobium cations predominantly associated with dynamics of the niobate octahedra.