3 years ago

Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria

Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria
Julius Koettgen, Tomáš Bučko, Peter C. Schmidt, Manfred Martin
We have studied the free energy migration barriers $\mathrm{Δ}{F}^{‡}$ for oxygen diffusion in pure ceria and Sm-doped ceria for the temperatures 300, 700, and 1000 K. We used the density functional theory in the generalized gradient approximation and an additional Hubbard $U$ parameter for the Ce $...

Publisher URL: http://link.aps.org/doi/10.1103/PhysRevB.97.024305

DOI: 10.1103/PhysRevB.97.024305

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