Capturing dynamic cation hopping in cubic pyrochlores
- 22 August 2011
- journal article
- research article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 99 (8), 082903
- https://doi.org/10.1063/1.3630005
Abstract
In direct contrast to recent reports, density functional theory predicts that the most stable structure of Bi2Ti2O7 pyrochlore is a cubic Fd3¯m space group by accounting for atomic displacements. The displaced Bi occupies the 96g(x,x,z) Wyckoff position with six equivalent sites, which create multiple local minima. Using nudged elastic band method, the transition states of Bi cation hopping between equivalent minima were investigated and an energy barrier between 0.11 and 0.21 eV was determined. Energy barriers associated with the motion of Bi between equivalent sites within the 96g Wyckoff position suggest the presence of dielectric relaxation in Bi2Ti2O7.This publication has 26 references indexed in Scilit:
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