First principles approach for promising oxide ion conducting AB Ga 3 O 7 melilite structures

Physical Chemistry Chemical Physics, vol. 25, pp. 7028–7031

Abstract

-cations (Mg, Ca, Sr, Ba) are investigated by density functional theory calculations. Two criteria for high ionic conductivity are examined: The variation of the site energies for different configurations and the average migration barriers. Promising combinations of cations are suggested for further investigation.

Authors 1

1. Steffen Grieshammer corresponding Aachen Institute of Physical Chemistry JARA-HPC

   RWTH Aachen University · Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Institute of Physical Chemistry, RWTH Aachen University, Landoltweg 2, Aachen 52074, Germany

   JARA-HPC, RWTH Aachen University and Forschungszentrum Jülich GmbH, Aachen 52056, Germany