Figure 7
(a) Mean square displacement (MSD) calculated for oxygen ions in off-stoichiometric (001) STO thin films with AIMD simulations performed at \(T = 1500\) K and considering different epitaxial strain conditions, namely, \(\eta = -3.6\), 0 and \(+3.6\)%. (b) Oxygen diffusion coefficients estimated for off-stoichiometric (001) STO thin films with AIMD simulations considering different temperatures and epitaxial strain conditions. The resulting pre-exponential factors, \(D_{0}\), and activation energies, \(E_{a}\), for oxygen ionic diffusion are indicated in the plot ("Ab initio molecular dynamics simulations" section).
