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- W2296943338 abstract "Perovskite structured oxides (ABO3) are attractive for a number of technological applications, including as superionics because of the high oxygen conductivities they exhibit. Double perovskites (AA′BB′O6) provide even more flexibility for tailoring properties. Using accelerated molecular dynamics, we examine the role of cation ordering on oxygen vacancy mobility in one model double perovskite SrLaTiAlO6. We find that the mobility of the vacancy is very sensitive to the cation ordering, with a migration energy that varies from 0.6 to 2.7 eV. In the extreme cases, the mobility is both higher and lower than either of the two end member single perovskites. Further, the nature of oxygen vacancy diffusion, whether one-dimensional, two-dimensional, or three-dimensional, also varies with cation ordering. We correlate the dependence of oxygen mobility on cation structure to the distribution of Ti4+ cations, which provide unfavorable environments for the positively charged oxygen vacancy. Our results demonstrate the potential of using tailored double perovskite structures to precisely control the behavior of oxygen vacancies in these materials." @default.
- W2296943338 created "2016-06-24" @default.
- W2296943338 creator A5010358439 @default.
- W2296943338 creator A5075051974 @default.
- W2296943338 date "2015-07-08" @default.
- W2296943338 modified "2023-10-13" @default.
- W2296943338 title "Effect of Cation Ordering on Oxygen Vacancy Diffusion Pathways in Double Perovskites" @default.
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- W2296943338 doi "https://doi.org/10.1021/acs.chemmater.5b01474" @default.
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