Detailed insights into the structural properties and oxygen-pathways in orthorhombic Ba 0.5Sr 0.5Co 0.8Fe 0.2O 3-δ by electronic-structure theory

Solid State Ionics

Volumn 222-223, Issue , 2012, Pages 53-58

  Lumeij, Marck ^a   Koettgen, Julius ^a   Gilleßen, Michael ^a   Itoh, Takanori ^b   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

^b Organic Materials General Division   (Japan)

Author keywords

BSCF; CI NEB method; Density functional theory; Ionic conductivity; XANES

Indexed keywords

BSCF; CI-NEB METHOD; ELECTRONIC STRUCTURE THEORY; ORTHORHOMBIC STRUCTURES; QUANTUM-CHEMICAL CALCULATION; XANES;

DENSITY FUNCTIONAL THEORY; IONIC CONDUCTIVITY; OXYGEN; QUANTUM CHEMISTRY;

BARIUM;

EID: 84864409914     PISSN: 01672738     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssi.2012.07.004     Document Type: Article

References (35)

1. J.F. Vente, W.G. Haije, and Z.S. Rak J. Membr. Sci. 276 2006 178 184
2. Z.P. Shao, W.S. Yang, Y. Cong, H. Dong, J.H. Tong, and G.X. Xiong J. Membr. Sci. 172 2000 177 188
3. Z. Shao, and S.M. Haile Nature 435 2005 795 798
4. H. Wang, W. Yang, C. Tablet, and J. Caro Diffus. Fundam. 2 2005 46.1
5. H. Lu, J. Tong, Y. Cong, and W. Yang Catal. Today 104 2005 154
6. J.F. Vente, S. McIntosh, W.G. Haije, and H.J.M. Bouwmeester J. Solid State Electrochem. 10 2006 581
7. D.N. Mueller, R.A. De Souza, T.E. Weirich, D. Roehrens, J. Mayer, and M. Martin Phys. Chem. Chem. Phys. 12 2010 10320 13028
8. T. Itoh, Y. Nishida, A. Tomita, Y. Fujie, N. Kitamura, Y. Idemoto, K. Osaka, I. Hirosawa, and N. Igawa Solid State Commun. 149 2009 41 44
9. T. Itoh, S. Shirasaki, Y. Fujie, N. Kitamura, Y. Idemoto, K. Osaka, H. Ofuchi, S. Hirayama, T. Honma, and I. Hirosawa J. Alloys Compd. 491 2010 527 535
10. T. Itoh, T. Hirai, J. Yamashita, S. Watanabe, E. Kawata, N. Kitamura, Y. Idemoto, and N. Igawa Physica B 405 2010 2091 2096
11. G. Kresse, and J. Hafner Phys. Rev. B 47 1993 558
12. G. Kresse, and J. Hafner Phys. Rev. B 49 1994 14251
13. G. Kresse, and J. Furthmüller Comput. Mater. Sci. 6 1996 15
14. G. Kresse, and J. Furthmüller Phys. Rev. B 54 1996 11169
15. J.P. Perdew, J. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, and D.J. Sing Phys. Rev. B 46 1992 6671
16. H. Jònsson, G. Mills, and K.W. Jacobsen B.J. Berne, G. Ciccotti, D.F. Coker, Classical and Quantum Dynamics in Condensed Phase Simulations 1998 World Scientific 385
17. G. Henkelman, and H. Jònsson J. Chem. Phys. 113 2000 9978
18. G. Henkelman, B.P. Uberuaga, and H. Jònsson J. Chem. Phys. 113 2000 9901
19. O.K. Andersen Phys. Rev. B 12 1975 3060
20. H. Skriver The LMTO Method 1984 Springer-Verlag Berlin
21. O.K. Andersen P. Phariseau, W.M. Temmerman, The Electronic Structure of Complex Systems 1984 Plenum New York
22. O.K. Andersen, and O. Jepsen Phys. Rev. Lett. 53 1984 2571
23. G. Krier, O. Jepsen, A. Burkhardt, and O.K. Andersen The TB-LMTO-ASA program, version 4.7 1987 1997 Max-Planck-Institut für Festkö rperforschung, Stuttgart Germany
24. R. Dronskowski, and P.E. Blöchl J. Phys. Chem. 97 1993 8617
25. Y.A. Mastrikov, M.M. Kuklja, E.A. Kotomin, and J. Maier Energy Environ. Sci. 3 2010 1544
26. S. Gangopadhayay, T. Inerbaev, A.E. Masunov, D. Altilio, and N. Orlovskaya ACS Appl. Mater. Interfaces 1 2009 1512 1519
27. M.M. Kuklja, Yu.A. Mastrikov, S.N. Rashkeev, and E.A. Kotomin ECS Trans. 35 2011 2077 2084
28. R.D. Shannon Acta Crystallogr. A 32 1976 751
29. C. Wessel, M. Lumeij, and R. Dronskowski J. Membr. Sci. 366 2011 92 96
30. S. McIntosh, J.F. Vente, W.G. Haije, D.H. Blank, and H.J. Bouwmeester Solid State Ionics 177 2006 1737 1742
31. T. Itoh, S. Shirasaki, H. Ofuchi, S. Hirayama, T. Honma, and M. Nakayama Solid State Commun. 152 2012 278 283
32. T. Itoh, M. Nakayama, and J. Solid State Chem. 192 2012 38 46
33. D.N. Mueller, R.A. De Souza, J. Brendt, D. Samuelis, and M. Martin J. Mater. Chem. 19 2009 1960 1963
34. R. Merkle, Yu.A. Mastrikov, E.A. Kotomin, M.M. Kuklja, and J. Maier J. Electrochem. Soc. 159 2012 B219 B226
35. E.A. Kotomin, Yu.A. Mastrikov, M.M. Kuklja, R. Merkle, A. Roytburd, and J. Maier Solid State Ionics 188 2011 1 5