Oxygen migration in La2NiO4+delta

Atomic scale computer simulation based on energy minimization techniques has been used to study excess oxygen accommodation and migration in La2NiO4+delta. The activation energy for migration in the ac plane is predicted to be 0.29 eV, while the activation energy outside the ac plane, in the b direction is predicted to be 2.90 eV. The activation energies within the ac plane are unaffected by the presence of compensating Ni3+ defects.