3 years ago

# 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 \$...