<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:12pt"><div style="" class=""><br style=""></div><div style="" class=""><span style="" class="">Dear All,</span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br style="" class=""><span style="" class=""></span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span style="" class="">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.</span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br style="" class=""><span style="" class=""></span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span style="" class="">Are
there more to just determining these parameters or what. How is the
oxygen migration actually determined using Quantum Espresso?</span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br style="" class=""><span style="" class=""></span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span style="" class="">Thanks.</span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br style="" class=""><span style="" class=""></span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande,
sans-serif;background-color:transparent;font-style:normal;"><br style="" class=""><span style="" class=""></span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><br style="" class=""><span style="" class=""></span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span style="" class="">....</span></div><div class="" style="color:rgb(0, 0, 0);font-size:16px;font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;background-color:transparent;font-style:normal;"><span style="" class="">Isaac Wiafe Boateng<br style="" class=""></span></div><div style="" class=""> </div></div></body></html>