Dear All,
I am trying to investigate oxygen transport through LaFeO3 computationally but really lack the understanding as to what I am doing. I have read the paper by Mun?oz-Garc?a et al., 2014 on oxygen transport in perovskite-type Solid Oxide Fuel Cell Materials .... but realize that two processes - oxygen vacancy formation and oxygen migration, is what is basically determined. Are there more to just determining these parameters or what. How is the oxygen migration actually determined using Quantum Espresso? Thanks. .... Isaac Wiafe Boateng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140729/d2c950c8/attachment.html
