First-Principles Study of Anisotropic Oxygen Diffusion in PrBaCo2O5.5

Abstract

We address the anisotropic oxygen diffusion in PrBaCo2O5.5 using first-principles calculations based on the density functional theory. First, the experimentally observed magnetic properties such as ferromagnetic, ferrimagnetic, and paramagnetic phases are examined through systematic consideration of cobalt spin ordering and oxygen vacancy position. Then, the diffusion mechanism of an oxygen atom, assumed to be externally supplied, is explored by evaluating the oxygen migration barriers with the formation of one-dimensional oxygen-vacancy channel.