[Pw_forum] oxygen transport investigation

Tue Jul 29 19:21:01 CEST 2014

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 Muñoz-García 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
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