Lattice-strain effect on oxygen vacancy formation in gadolinium-doped ceria

Journal of Electroceramics

Volumn 32, Issue 1, 2014, Pages 72-77

  Ahn, Kiyong ^a   Chung, Yong Chae ^b   Yoon, Kyung Joong ^a   Son, Ji Won ^a   Kim, Byung Kook ^a   Lee, Hae Weon ^a   Lee, Jong Ho ^a  

^a Korea Institute of Science and Technology   (South Korea)

^b Hanyang University   (South Korea)

Author keywords

Density functional theory; GDC; Ionic conductivity; Strain; Vacancy

Indexed keywords

DENSITY FUNCTIONAL THEORY; GADOLINIUM; IONIC CONDUCTIVITY; OXYGEN VACANCIES; STRAIN; VACANCIES;

COULOMBIC REPULSION; EXCHANGE-CORRELATION POTENTIAL; FIRST-PRINCIPLES CALCULATION; GADOLINIUM DOPED CERIA; GDC; GENERALIZED GRADIENT APPROXIMATIONS; OXYGEN VACANCY FORMATION ENERGIES; PROJECTOR AUGMENTED WAVES;

CALCULATIONS;

EID: 84896489250     PISSN: 13853449     EISSN: 15738663     Source Type: Journal    
DOI: 10.1007/s10832-013-9844-6     Document Type: Article

References (34)

1. A. Trovarelli, C. De Leitenburg, M. Boaro, G. Dolcetti, Catal. Today 50, 353 (1999)
2. P. Jasinski, T. Suzuki, H.U. Anderson, Sensors Actuators B Chem. 95, 73 (2003)
3. T.H. Etsell, S.N. Flengas, Chem. Rev. 70, 339 (1970)
4. M. Mogensen, N.M. Sammes, G.A. Tompsett, Solid State Ionics 129, 63 (2000)
5. K.R. Reddy, K. Karan, J. Electroceram. 15, 45 (2005)
6. D.A. Andersson, S.I. Simak, N.V. Skorodumova, I.A. Abrikosov, B. Johansson, Proc. Natl. Acad. Sci. U. S. A. 103, 3518 (2006)
7. M. Nakayama, M. Martin, Phys. Chem. Chem. Phys. 11, 3241 (2009)
8. H. Deguchi, H. Yoshida, T. Inagaki, M. Horiuchi, Solid State Ionics 176, 1817 (2005)
9. P.P. Dholabhai, J.B. Adams, P. Crozier, R. Sharma, Phys. Chem. Chem. Phys. 12, 7904 (2010)
10. D. Marrocchelli, S.R. Bishop, H.L. Tuller, G.W. Watson, B. Yildiz, Phys. Chem. Chem. Phys. 14, 12070 (2012)
11. P.R.L. Keating, D.O. Scanlon, B.J. Morgan, N.M. Galea, G.W. Watson, J. Phys. Chem. C 116, 2443 (2012)
12. M. Nakayama, H. Ohshima, M. Nogami, M. Martin, Phys. Chem. Chem. Phys. 14, 6079 (2012)
13. H.L. Tuller, Solid State Ionics 131, 143 (2000)
14. C. Korte, A. Peters, J. Janek, D. Hesse, N. Zakharov, Phys. Chem. Chem. Phys. 10, 4623 (2008)
15. A. Kushima, B. Yildiz, J. Mater. Chem. 20, 4809 (2010)
16. T.J. Pennycook, M.J. Beck, K. Varga, M. Varela, S.J. Pennycook, S.T. Pantelides, Phys. Rev. Lett. 104, 115901 (2010)
17. S. Sanna, V. Esposito, A. Tebano, S. Licoccia, E. Traversa, G. Balestrino, Small 6, 1863 (2010)
18. N. Schichtel, C. Korte, D. Hesse, J. Janek, Phys. Chem. Chem. Phys. 11, 3043 (2009)
19. C.-G. Kuo, H.-H. Huang, C.-F. Yang, Ceram. Int. 37, 2037 (2011)
20. K. Otsuka, A. Kuwabara, A. Nakamura, T. Yamamoto, K. Matsunaga, T. Ikuhara, Appl. Phys. Lett. 82, 877 (2003)
21. K.-R. Lee, K. Ahn, Y.-C. Chung, J.-H. Lee, H.-I. Yoo, Solid State Ionics 229, 45 (2012)
22. S. Sanna, V. Esposito, D. Pergolesi, A. Orsini, A. Tebano, S. Licoccia, G. Balestrino, E. Traversa, Adv. Funct. Mater. 19, 1713 (2009)
23. K. Mohan Kant, V. Esposito, N. Pryds, Appl. Phys. Lett. 97, 143110 (2010)
24. A. Kossoy, A.I. Frenkel, Q. Wang, E. Wachtel, I. Lubomirsky, Adv. Mater. 22, 1659 (2010)
25. R.A. De Souza, A. Ramadan, S. Hörner, Energy Environ. Sci. 5, 5445 (2012)
26. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
27. G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)
28. P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)
29. S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57, 1505 (1998)
30. H. Pinto, M.H. Mintz, M. Melamud, H. Shaked, Phys. Lett. 88A, 81 (1982)
31. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)
32. V. Kanchana, G. Vaitheeswaran, A. Svane, A. Delin, J. Phys. Condens. Matter 18, 9615 (2006)
33. M. Mavrikakis, B. Hammer, J.K. Nørskov, Phys. Rev. Lett. 81, 2819 (1998)
34. B. Hammer, J.K. Nørskov, in Chemisorption and Reactivity on Supported Clusters and Thin Films, ed. by R.M. Lambert, G. Pacchioni (Kluwer Academic Publishers, Dordrecht, 1997), pp. 285-351