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Is ReO3 a mixed ionic–electronic conductor? A DFT study of defect formation and migration in a BVIO3 perovskite-type oxide

Density-functional-theory (DFT) calculations within the generalised gradient approximation (GGA) were used to examine the behaviour of point defects in the cubic BVIO3 perovskite-type oxide, ReO3. Energies of reduction and of hydration were calculated, and the results are compared with literature data for AB

Autoren:   J. P. Parras; A. R. Genreith-Schriever; H. Zhang; M. T. Elm; T. Norby; R. A. De Souza
Journal:   Physical Chemistry Chemical Physics
Band:   20
Ausgabe:   12
Seiten:   8008
DOI:   10.1039/C7CP08214B
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